GENERAL INFO

Title: 000018520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 3 O 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: -1596.90605007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9940 -6.4004 -4.5755 8.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7710 -119.2105 -116.2362 5.1282 -6.4120 -8.2501

JOB |

Energies

Energy Value Units
SCF Done: -1596.90609438 Eh
Zero-point correction 0.207552 Eh
Thermal correction to Energy 0.226573 Eh
Thermal correction to Enthalpy 0.227517 Eh
Thermal correction to Gibbs Free Energy 0.159382 Eh
Sum of electronic and zero-point Energies -1596.698542 Eh
Sum of electronic and thermal Energies -1596.679521 Eh
Sum of electronic and thermal Enthalpies -1596.678577 Eh
Sum of electronic and thermal Free Energies -1596.746712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9135 5.7556 5.4224 8.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6547 -117.1833 -119.4359 -7.7401 3.8024 -8.4006

Report data Creative Commons License
This HTML file Creative Commons License