GENERAL INFO

Title: 000114097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -933.153748929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5744 1.8429 0.1961 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8480 -97.2839 -92.7341 -7.6499 2.1609 -1.5790

JOB |

Energies

Energy Value Units
SCF Done: -933.153737257 Eh
Zero-point correction 0.207315 Eh
Thermal correction to Energy 0.219738 Eh
Thermal correction to Enthalpy 0.220682 Eh
Thermal correction to Gibbs Free Energy 0.167710 Eh
Sum of electronic and zero-point Energies -932.946423 Eh
Sum of electronic and thermal Energies -932.934000 Eh
Sum of electronic and thermal Enthalpies -932.933055 Eh
Sum of electronic and thermal Free Energies -932.986027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5062 -1.8652 0.1737 1.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7236 -96.0996 -92.6841 -8.1762 -2.2844 1.5840

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