GENERAL INFO

Title: 000241833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN3S
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: -1293.12006869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1415 -0.2349 0.5328 6.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3915 -75.6059 -86.0390 1.7068 -3.9640 -1.8831

JOB |

Energies

Energy Value Units
SCF Done: -1293.12005859 Eh
Zero-point correction 0.142251 Eh
Thermal correction to Energy 0.154456 Eh
Thermal correction to Enthalpy 0.155400 Eh
Thermal correction to Gibbs Free Energy 0.102536 Eh
Sum of electronic and zero-point Energies -1292.977808 Eh
Sum of electronic and thermal Energies -1292.965602 Eh
Sum of electronic and thermal Enthalpies -1292.964658 Eh
Sum of electronic and thermal Free Energies -1293.017523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1147 5.7140 0.9648 6.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4168 -79.8393 -86.0233 -4.6583 0.2308 3.3217

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