GENERAL INFO

Title: 000133950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1086.49929170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9613 -3.6647 2.7348 4.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8511 -111.4102 -110.6227 -6.7901 -1.4690 4.9500

JOB |

Energies

Energy Value Units
SCF Done: -1086.49923138 Eh
Zero-point correction 0.250730 Eh
Thermal correction to Energy 0.266351 Eh
Thermal correction to Enthalpy 0.267295 Eh
Thermal correction to Gibbs Free Energy 0.205852 Eh
Sum of electronic and zero-point Energies -1086.248502 Eh
Sum of electronic and thermal Energies -1086.232881 Eh
Sum of electronic and thermal Enthalpies -1086.231936 Eh
Sum of electronic and thermal Free Energies -1086.293379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6016 -3.6346 2.1849 4.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8316 -113.7672 -109.2372 -6.9534 -1.9383 5.0469

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