GENERAL INFO

Title: 000135146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 3 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: -1561.95934840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1405 -0.9102 1.0114 4.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5391 -127.1806 -122.5316 -2.3859 10.6138 2.3779

JOB |

Energies

Energy Value Units
SCF Done: -1561.95932638 Eh
Zero-point correction 0.229836 Eh
Thermal correction to Energy 0.246788 Eh
Thermal correction to Enthalpy 0.247733 Eh
Thermal correction to Gibbs Free Energy 0.182457 Eh
Sum of electronic and zero-point Energies -1561.729490 Eh
Sum of electronic and thermal Energies -1561.712538 Eh
Sum of electronic and thermal Enthalpies -1561.711594 Eh
Sum of electronic and thermal Free Energies -1561.776870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1422 1.3534 0.0118 4.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9764 -127.2677 -122.6588 9.2517 -4.7406 -1.9792

Report data Creative Commons License
This HTML file Creative Commons License