GENERAL INFO

Title: 000140048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 2 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: -705.085088000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6765 0.6279 5.2229 5.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9068 -56.1350 -52.3678 -0.6962 7.4043 -0.6769

JOB |

Energies

Energy Value Units
SCF Done: -705.085074678 Eh
Zero-point correction 0.112932 Eh
Thermal correction to Energy 0.122549 Eh
Thermal correction to Enthalpy 0.123494 Eh
Thermal correction to Gibbs Free Energy 0.077355 Eh
Sum of electronic and zero-point Energies -704.972143 Eh
Sum of electronic and thermal Energies -704.962525 Eh
Sum of electronic and thermal Enthalpies -704.961581 Eh
Sum of electronic and thermal Free Energies -705.007719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5621 -1.1927 5.1373 5.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3132 -56.0813 -52.7486 0.3530 -6.2713 -0.2588

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