GENERAL INFO

Title: 000100236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 1 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: -1046.33717168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3779 -3.1802 0.0727 3.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0087 -105.9071 -94.7386 0.9636 0.1132 0.2888

JOB |

Energies

Energy Value Units
SCF Done: -1046.33718328 Eh
Zero-point correction 0.213331 Eh
Thermal correction to Energy 0.228564 Eh
Thermal correction to Enthalpy 0.229508 Eh
Thermal correction to Gibbs Free Energy 0.170132 Eh
Sum of electronic and zero-point Energies -1046.123852 Eh
Sum of electronic and thermal Energies -1046.108619 Eh
Sum of electronic and thermal Enthalpies -1046.107675 Eh
Sum of electronic and thermal Free Energies -1046.167052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0685 -2.9260 0.7484 3.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4905 -105.1536 -95.6511 5.2615 -1.1800 3.1507

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