GENERAL INFO

Title: 000267160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2S
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: -974.068030712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2303 0.1443 -0.9925 1.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4309 -86.3861 -91.0579 8.6655 -5.6148 3.8049

JOB |

Energies

Energy Value Units
SCF Done: -974.068029070 Eh
Zero-point correction 0.203849 Eh
Thermal correction to Energy 0.217136 Eh
Thermal correction to Enthalpy 0.218081 Eh
Thermal correction to Gibbs Free Energy 0.161439 Eh
Sum of electronic and zero-point Energies -973.864180 Eh
Sum of electronic and thermal Energies -973.850893 Eh
Sum of electronic and thermal Enthalpies -973.849948 Eh
Sum of electronic and thermal Free Energies -973.906590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2356 0.0855 0.9978 1.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3208 -82.5322 -92.1442 -7.3455 -6.9636 -2.2545

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