GENERAL INFO

Title: 000026235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 N 4 S 2
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: -2016.40950431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9721 6.6349 -3.5798 7.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5177 -146.0650 -151.2642 1.3555 -11.7172 0.8182

JOB |

Energies

Energy Value Units
SCF Done: -2016.40950390 Eh
Zero-point correction 0.267887 Eh
Thermal correction to Energy 0.289107 Eh
Thermal correction to Enthalpy 0.290051 Eh
Thermal correction to Gibbs Free Energy 0.214006 Eh
Sum of electronic and zero-point Energies -2016.141617 Eh
Sum of electronic and thermal Energies -2016.120397 Eh
Sum of electronic and thermal Enthalpies -2016.119453 Eh
Sum of electronic and thermal Free Energies -2016.195498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4868 5.6690 -4.4119 7.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1452 -141.8815 -149.6047 -4.2921 -11.4026 1.6103

Report data Creative Commons License
This HTML file Creative Commons License