GENERAL INFO

Title: 000087251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -588.625008653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1772 0.7229 -1.7882 2.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0025 -29.6424 -31.8252 -7.3631 0.5975 -0.0373

JOB |

Energies

Energy Value Units
SCF Done: -588.624996774 Eh
Zero-point correction 0.052898 Eh
Thermal correction to Energy 0.058803 Eh
Thermal correction to Enthalpy 0.059748 Eh
Thermal correction to Gibbs Free Energy 0.024084 Eh
Sum of electronic and zero-point Energies -588.572099 Eh
Sum of electronic and thermal Energies -588.566193 Eh
Sum of electronic and thermal Enthalpies -588.565249 Eh
Sum of electronic and thermal Free Energies -588.600912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6706 1.3952 -1.9294 2.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5110 -24.8810 -31.9888 3.6783 -0.7499 1.2031

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