GENERAL INFO

Title: 000006412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 O 4 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: -738.803107177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8915 0.7035 2.0400 4.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7506 -48.4537 -41.9017 0.4944 1.7180 1.3973

JOB |

Energies

Energy Value Units
SCF Done: -738.803113360 Eh
Zero-point correction 0.059651 Eh
Thermal correction to Energy 0.067979 Eh
Thermal correction to Enthalpy 0.068923 Eh
Thermal correction to Gibbs Free Energy 0.026522 Eh
Sum of electronic and zero-point Energies -738.743462 Eh
Sum of electronic and thermal Energies -738.735134 Eh
Sum of electronic and thermal Enthalpies -738.734190 Eh
Sum of electronic and thermal Free Energies -738.776591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1098 1.6275 0.5105 4.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1743 -41.6710 -48.0010 -1.2205 -0.9823 2.2056

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