GENERAL INFO

Title: 000144567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -782.541449458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5984 -3.1338 -0.4699 3.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8392 -67.5422 -60.0135 1.9022 -0.0512 -1.4351

JOB |

Energies

Energy Value Units
SCF Done: -782.541443125 Eh
Zero-point correction 0.148420 Eh
Thermal correction to Energy 0.160162 Eh
Thermal correction to Enthalpy 0.161106 Eh
Thermal correction to Gibbs Free Energy 0.107416 Eh
Sum of electronic and zero-point Energies -782.393023 Eh
Sum of electronic and thermal Energies -782.381281 Eh
Sum of electronic and thermal Enthalpies -782.380337 Eh
Sum of electronic and thermal Free Energies -782.434027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6240 -3.1537 0.2535 3.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7700 -67.5072 -59.8315 -1.8658 -0.2705 0.8011

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