GENERAL INFO

Title: 000220915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN3OS
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: -1368.29666832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1555 -7.5244 0.6993 8.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1093 -88.7953 -93.7731 9.1436 -1.8197 -0.4038

JOB |

Energies

Energy Value Units
SCF Done: -1368.29669380 Eh
Zero-point correction 0.146527 Eh
Thermal correction to Energy 0.160427 Eh
Thermal correction to Enthalpy 0.161371 Eh
Thermal correction to Gibbs Free Energy 0.103944 Eh
Sum of electronic and zero-point Energies -1368.150167 Eh
Sum of electronic and thermal Energies -1368.136267 Eh
Sum of electronic and thermal Enthalpies -1368.135323 Eh
Sum of electronic and thermal Free Energies -1368.192750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0724 7.1045 0.0240 8.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9241 -87.9655 -93.8542 9.8559 0.1373 -0.0393

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