GENERAL INFO

Title: 000023473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 2 S 2
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: -1427.33447326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5020 -3.1401 -1.9134 3.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2841 -91.1676 -118.2349 -4.7899 -5.7120 2.5359

JOB |

Energies

Energy Value Units
SCF Done: -1427.33439849 Eh
Zero-point correction 0.221473 Eh
Thermal correction to Energy 0.237046 Eh
Thermal correction to Enthalpy 0.237991 Eh
Thermal correction to Gibbs Free Energy 0.175942 Eh
Sum of electronic and zero-point Energies -1427.112926 Eh
Sum of electronic and thermal Energies -1427.097352 Eh
Sum of electronic and thermal Enthalpies -1427.096408 Eh
Sum of electronic and thermal Free Energies -1427.158457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7792 -3.2665 -1.5783 3.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5828 -91.0984 -118.3052 -6.3828 -5.2051 0.0427

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