GENERAL INFO

Title: 000096035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -970.707376277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5931 0.7539 -1.3619 2.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4601 -80.5973 -87.6723 -8.9922 -0.7258 0.3444

JOB |

Energies

Energy Value Units
SCF Done: -970.707362783 Eh
Zero-point correction 0.148991 Eh
Thermal correction to Energy 0.161910 Eh
Thermal correction to Enthalpy 0.162854 Eh
Thermal correction to Gibbs Free Energy 0.107587 Eh
Sum of electronic and zero-point Energies -970.558372 Eh
Sum of electronic and thermal Energies -970.545453 Eh
Sum of electronic and thermal Enthalpies -970.544508 Eh
Sum of electronic and thermal Free Energies -970.599776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7972 -0.1102 -1.3111 2.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1081 -71.5434 -87.4712 -10.9494 1.0669 -1.5501

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