GENERAL INFO

Title: 000035657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 1 N 3 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: -1692.34369494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7008 0.0001 0.0041 6.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4129 -100.2346 -98.4864 -0.0001 -0.0099 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1692.34369494 Eh
Zero-point correction 0.165296 Eh
Thermal correction to Energy 0.180340 Eh
Thermal correction to Enthalpy 0.181284 Eh
Thermal correction to Gibbs Free Energy 0.120776 Eh
Sum of electronic and zero-point Energies -1692.178399 Eh
Sum of electronic and thermal Energies -1692.163355 Eh
Sum of electronic and thermal Enthalpies -1692.162411 Eh
Sum of electronic and thermal Free Energies -1692.222918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7008 0.0000 0.0023 6.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8734 -100.2346 -98.4864 -0.0001 -0.0087 -0.0012

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