GENERAL INFO

Title: Fosthiazate_CONF317_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388367
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: -1772.34868413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9854 -0.7346 2.2578 2.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1544 -107.3522 -130.8736 3.8394 -11.1063 -0.1211

JOB |

Energies

Energy Value Units
SCF Done: -1772.34868413 Eh
Zero-point correction 0.275190 Eh
Thermal correction to Energy 0.294694 Eh
Thermal correction to Enthalpy 0.295639 Eh
Thermal correction to Gibbs Free Energy 0.224934 Eh
Sum of electronic and zero-point Energies -1772.073494 Eh
Sum of electronic and thermal Energies -1772.053990 Eh
Sum of electronic and thermal Enthalpies -1772.053046 Eh
Sum of electronic and thermal Free Energies -1772.123750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9854 -0.7346 2.2578 2.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1544 -107.3522 -130.8736 3.8394 -11.1063 -0.1211

JOB |

Energies

Energy Value Units
SCF Done: -1772.34868413 Eh

Energy Value Units
HF -1772.3486841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9854 -0.7346 2.2578 2.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1544 -107.3522 -130.8736 3.8394 -11.1063 -0.1211

JOB |

Energies

Energy Value Units
SCF Done: -1772.34868413 Eh

Energy Value Units
HF -1772.3486841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9854 -0.7346 2.2578 2.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1544 -107.3522 -130.8736 3.8394 -11.1063 -0.1211

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1772.43509522 Eh

Energy Value Units
HF -1772.4350952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8863 -0.6892 2.1418 2.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7278 -107.1100 -129.9221 3.5544 -10.8050 -0.1346

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