GENERAL INFO

Title: 000237629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10ClN3S
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: -1294.39175761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4818 -2.8467 0.3746 4.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7143 -74.7474 -87.7348 -2.9012 0.1570 -0.8388

JOB |

Energies

Energy Value Units
SCF Done: -1294.39175761 Eh
Zero-point correction 0.166180 Eh
Thermal correction to Energy 0.179331 Eh
Thermal correction to Enthalpy 0.180275 Eh
Thermal correction to Gibbs Free Energy 0.124199 Eh
Sum of electronic and zero-point Energies -1294.225578 Eh
Sum of electronic and thermal Energies -1294.212427 Eh
Sum of electronic and thermal Enthalpies -1294.211483 Eh
Sum of electronic and thermal Free Energies -1294.267559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6645 2.6338 -0.0001 4.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0422 -73.2929 -87.7950 -0.8653 0.0359 -0.0401

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