GENERAL INFO

Title: 000100987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 3 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: -972.917268396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0809 -2.5375 2.8277 4.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7113 -84.1988 -93.6219 -3.5343 2.4055 3.5020

JOB |

Energies

Energy Value Units
SCF Done: -972.917203230 Eh
Zero-point correction 0.191800 Eh
Thermal correction to Energy 0.206341 Eh
Thermal correction to Enthalpy 0.207285 Eh
Thermal correction to Gibbs Free Energy 0.148793 Eh
Sum of electronic and zero-point Energies -972.725403 Eh
Sum of electronic and thermal Energies -972.710862 Eh
Sum of electronic and thermal Enthalpies -972.709918 Eh
Sum of electronic and thermal Free Energies -972.768410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1143 2.9496 -2.3655 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7970 -85.1635 -91.9007 3.2013 -1.3086 4.4355

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