GENERAL INFO

Title: 000198609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 O 2 P 1 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1829.14820295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1661 0.9853 0.6402 1.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0624 -118.2067 -134.0812 -15.4090 -9.7089 -5.2155

JOB |

Energies

Energy Value Units
SCF Done: -1829.14812448 Eh
Zero-point correction 0.254342 Eh
Thermal correction to Energy 0.274835 Eh
Thermal correction to Enthalpy 0.275779 Eh
Thermal correction to Gibbs Free Energy 0.200198 Eh
Sum of electronic and zero-point Energies -1828.893782 Eh
Sum of electronic and thermal Energies -1828.873290 Eh
Sum of electronic and thermal Enthalpies -1828.872345 Eh
Sum of electronic and thermal Free Energies -1828.947926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2286 0.8875 -0.7537 1.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0775 -119.4189 -135.2170 14.3121 -11.2498 4.1262

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