GENERAL INFO

Title: Fosthiazate_CONF299_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388368
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: -1772.34909242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 -1.2568 2.2835 2.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9244 -107.4785 -130.8834 4.9063 -11.0172 0.7832

JOB |

Energies

Energy Value Units
SCF Done: -1772.34909242 Eh
Zero-point correction 0.275070 Eh
Thermal correction to Energy 0.294627 Eh
Thermal correction to Enthalpy 0.295571 Eh
Thermal correction to Gibbs Free Energy 0.224618 Eh
Sum of electronic and zero-point Energies -1772.074022 Eh
Sum of electronic and thermal Energies -1772.054466 Eh
Sum of electronic and thermal Enthalpies -1772.053522 Eh
Sum of electronic and thermal Free Energies -1772.124474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 -1.2568 2.2835 2.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9244 -107.4785 -130.8834 4.9063 -11.0172 0.7832

JOB |

Energies

Energy Value Units
SCF Done: -1772.34909242 Eh

Energy Value Units
HF -1772.3490924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 -1.2568 2.2835 2.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9244 -107.4785 -130.8834 4.9063 -11.0172 0.7832

JOB |

Energies

Energy Value Units
SCF Done: -1772.34909242 Eh

Energy Value Units
HF -1772.3490924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 -1.2568 2.2835 2.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9244 -107.4785 -130.8834 4.9063 -11.0172 0.7832

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1772.43554909 Eh

Energy Value Units
HF -1772.4355491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9046 -1.2025 2.1628 2.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5684 -107.1398 -129.9319 4.6431 -10.6600 0.7444

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