GENERAL INFO

Title: Fosthiazate_CONF241_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388369
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H18NO3PS2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1772.34986697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5436 -0.8053 -1.4527 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7266 -112.6145 -135.8590 -0.1658 -8.7022 -6.1457

JOB |

Energies

Energy Value Units
SCF Done: -1772.34986697 Eh
Zero-point correction 0.275255 Eh
Thermal correction to Energy 0.294684 Eh
Thermal correction to Enthalpy 0.295628 Eh
Thermal correction to Gibbs Free Energy 0.225934 Eh
Sum of electronic and zero-point Energies -1772.074612 Eh
Sum of electronic and thermal Energies -1772.055183 Eh
Sum of electronic and thermal Enthalpies -1772.054239 Eh
Sum of electronic and thermal Free Energies -1772.123933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5436 -0.8053 -1.4527 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7266 -112.6145 -135.8590 -0.1658 -8.7022 -6.1457

JOB |

Energies

Energy Value Units
SCF Done: -1772.34986697 Eh

Energy Value Units
HF -1772.349867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5436 -0.8053 -1.4527 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7266 -112.6145 -135.8590 -0.1658 -8.7022 -6.1457

JOB |

Energies

Energy Value Units
SCF Done: -1772.34986697 Eh

Energy Value Units
HF -1772.349867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5436 -0.8053 -1.4527 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7266 -112.6145 -135.8590 -0.1658 -8.7022 -6.1457

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1772.43643089 Eh

Energy Value Units
HF -1772.4364309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4077 -0.8272 -1.4461 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2171 -112.2351 -134.8430 -0.1523 -8.3498 -6.0164

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