GENERAL INFO

Title: 000036206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1124.04629643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7440 2.1963 4.2703 5.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1033 -93.4556 -112.9772 0.8163 2.2393 -6.7706

JOB |

Energies

Energy Value Units
SCF Done: -1124.04631453 Eh
Zero-point correction 0.195230 Eh
Thermal correction to Energy 0.210101 Eh
Thermal correction to Enthalpy 0.211046 Eh
Thermal correction to Gibbs Free Energy 0.152162 Eh
Sum of electronic and zero-point Energies -1123.851085 Eh
Sum of electronic and thermal Energies -1123.836213 Eh
Sum of electronic and thermal Enthalpies -1123.835269 Eh
Sum of electronic and thermal Free Energies -1123.894152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9800 2.4862 -4.0000 5.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3301 -94.6383 -110.9605 -1.3866 3.0121 8.0013

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