GENERAL INFO

Title: 000010448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 1 S 1
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: -631.303106082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1629 -3.6388 0.0280 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6815 -46.9803 -46.5751 -2.9252 0.0031 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -631.303106727 Eh
Zero-point correction 0.134949 Eh
Thermal correction to Energy 0.143795 Eh
Thermal correction to Enthalpy 0.144740 Eh
Thermal correction to Gibbs Free Energy 0.100555 Eh
Sum of electronic and zero-point Energies -631.168158 Eh
Sum of electronic and thermal Energies -631.159311 Eh
Sum of electronic and thermal Enthalpies -631.158367 Eh
Sum of electronic and thermal Free Energies -631.202551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2760 3.6321 0.0065 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3563 -46.7358 -46.5749 3.6753 0.0391 -0.0037

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