GENERAL INFO

Title: 000018635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -630.104292606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8242 -0.9918 0.0000 1.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4822 -45.7980 -44.3810 -11.2448 -0.1114 -0.0436

JOB |

Energies

Energy Value Units
SCF Done: -630.104290667 Eh
Zero-point correction 0.111394 Eh
Thermal correction to Energy 0.119638 Eh
Thermal correction to Enthalpy 0.120582 Eh
Thermal correction to Gibbs Free Energy 0.077433 Eh
Sum of electronic and zero-point Energies -629.992896 Eh
Sum of electronic and thermal Energies -629.984653 Eh
Sum of electronic and thermal Enthalpies -629.983709 Eh
Sum of electronic and thermal Free Energies -630.026858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8285 -0.9881 0.0139 1.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1585 -45.8558 -44.3804 -11.6561 0.0230 0.0107

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