GENERAL INFO

Title: 000039974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1332.39033472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9250 3.3344 1.9684 3.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4975 -89.5612 -90.5778 4.2518 -5.7992 1.7209

JOB |

Energies

Energy Value Units
SCF Done: -1332.39036554 Eh
Zero-point correction 0.172590 Eh
Thermal correction to Energy 0.185909 Eh
Thermal correction to Enthalpy 0.186854 Eh
Thermal correction to Gibbs Free Energy 0.131294 Eh
Sum of electronic and zero-point Energies -1332.217775 Eh
Sum of electronic and thermal Energies -1332.204456 Eh
Sum of electronic and thermal Enthalpies -1332.203512 Eh
Sum of electronic and thermal Free Energies -1332.259071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4679 2.6847 -2.5474 3.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3978 -86.7466 -90.7990 -6.2336 -5.0066 -1.7180

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