GENERAL INFO

Title: 000010306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1090.07666503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2393 0.9117 -0.0771 1.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1522 -119.5703 -114.3597 1.1097 0.3362 2.0758

JOB |

Energies

Energy Value Units
SCF Done: -1090.07661056 Eh
Zero-point correction 0.316376 Eh
Thermal correction to Energy 0.334790 Eh
Thermal correction to Enthalpy 0.335734 Eh
Thermal correction to Gibbs Free Energy 0.265414 Eh
Sum of electronic and zero-point Energies -1089.760235 Eh
Sum of electronic and thermal Energies -1089.741821 Eh
Sum of electronic and thermal Enthalpies -1089.740876 Eh
Sum of electronic and thermal Free Energies -1089.811197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1632 -1.0015 0.1289 1.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3645 -119.0517 -114.9787 -2.0759 -0.5309 2.8463

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