GENERAL INFO

Title: 000157227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 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: -1146.63406547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6041 -1.5912 0.1266 2.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4510 -106.9704 -131.5096 -7.6444 3.4470 -2.7726

JOB |

Energies

Energy Value Units
SCF Done: -1146.63405701 Eh
Zero-point correction 0.273831 Eh
Thermal correction to Energy 0.291111 Eh
Thermal correction to Enthalpy 0.292055 Eh
Thermal correction to Gibbs Free Energy 0.226696 Eh
Sum of electronic and zero-point Energies -1146.360226 Eh
Sum of electronic and thermal Energies -1146.342946 Eh
Sum of electronic and thermal Enthalpies -1146.342002 Eh
Sum of electronic and thermal Free Energies -1146.407361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7822 1.3936 0.0396 2.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6013 -109.4272 -131.8358 6.7424 -2.3601 0.1522

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