GENERAL INFO

Title: 000117926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -702.651004584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2073 -0.0002 -0.0004 6.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7636 -38.9274 -58.5342 -0.0005 0.0004 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -702.651004585 Eh
Zero-point correction 0.069596 Eh
Thermal correction to Energy 0.076510 Eh
Thermal correction to Enthalpy 0.077455 Eh
Thermal correction to Gibbs Free Energy 0.038617 Eh
Sum of electronic and zero-point Energies -702.581408 Eh
Sum of electronic and thermal Energies -702.574494 Eh
Sum of electronic and thermal Enthalpies -702.573550 Eh
Sum of electronic and thermal Free Energies -702.612388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2073 0.0000 0.0000 6.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3157 -38.9274 -58.5342 0.0000 -0.0001 -0.0014

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