GENERAL INFO

Title: 000001857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 N 4 O 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: -1653.13360794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6918 4.0263 0.2788 4.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3940 -119.8516 -128.8383 -7.2641 15.8194 -5.6905

JOB |

Energies

Energy Value Units
SCF Done: -1653.13365032 Eh
Zero-point correction 0.221681 Eh
Thermal correction to Energy 0.239609 Eh
Thermal correction to Enthalpy 0.240553 Eh
Thermal correction to Gibbs Free Energy 0.173620 Eh
Sum of electronic and zero-point Energies -1652.911969 Eh
Sum of electronic and thermal Energies -1652.894041 Eh
Sum of electronic and thermal Enthalpies -1652.893097 Eh
Sum of electronic and thermal Free Energies -1652.960030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1102 -3.4695 -1.3514 4.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4374 -127.6358 -126.6120 2.2381 -14.0112 6.3768

Report data Creative Commons License
This HTML file Creative Commons License