GENERAL INFO

Title: 000012959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 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: -1367.69021459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1776 -2.5813 1.2483 2.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5696 -66.6175 -67.3286 -2.0869 -0.3987 5.4777

JOB |

Energies

Energy Value Units
SCF Done: -1367.69022968 Eh
Zero-point correction 0.093937 Eh
Thermal correction to Energy 0.104963 Eh
Thermal correction to Enthalpy 0.105907 Eh
Thermal correction to Gibbs Free Energy 0.056638 Eh
Sum of electronic and zero-point Energies -1367.596293 Eh
Sum of electronic and thermal Energies -1367.585266 Eh
Sum of electronic and thermal Enthalpies -1367.584322 Eh
Sum of electronic and thermal Free Energies -1367.633591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6021 2.3832 -0.0741 2.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9503 -66.4086 -62.7768 -6.5077 -1.2565 -4.2052

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