GENERAL INFO

Title: 000245823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152135
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: -974.059887063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8888 3.3912 2.1188 4.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1092 -97.0589 -92.3856 0.5224 -0.6953 -2.9137

JOB |

Energies

Energy Value Units
SCF Done: -974.059907975 Eh
Zero-point correction 0.203534 Eh
Thermal correction to Energy 0.216726 Eh
Thermal correction to Enthalpy 0.217670 Eh
Thermal correction to Gibbs Free Energy 0.163105 Eh
Sum of electronic and zero-point Energies -973.856374 Eh
Sum of electronic and thermal Energies -973.843182 Eh
Sum of electronic and thermal Enthalpies -973.842238 Eh
Sum of electronic and thermal Free Energies -973.896803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8692 -3.2827 2.2909 4.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7603 -97.6637 -92.4484 -0.1293 1.1598 3.2715

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