GENERAL INFO

Title: 000258303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN5S
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: -1441.82864593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5377 -2.7309 -0.0130 2.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9192 -97.8388 -102.5591 -15.8592 3.6601 -1.5224

JOB |

Energies

Energy Value Units
SCF Done: -1441.82864810 Eh
Zero-point correction 0.184002 Eh
Thermal correction to Energy 0.198907 Eh
Thermal correction to Enthalpy 0.199851 Eh
Thermal correction to Gibbs Free Energy 0.140188 Eh
Sum of electronic and zero-point Energies -1441.644646 Eh
Sum of electronic and thermal Energies -1441.629741 Eh
Sum of electronic and thermal Enthalpies -1441.628797 Eh
Sum of electronic and thermal Free Energies -1441.688460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2353 2.7665 -0.1862 2.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9706 -94.1297 -102.9110 -15.9866 -2.5136 0.3222

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