GENERAL INFO

Title: 000242449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN3S
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: -1332.37862044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2681 1.4079 0.5315 6.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2056 -83.6473 -91.7280 4.3611 -5.1613 -1.5637

JOB |

Energies

Energy Value Units
SCF Done: -1332.37860944 Eh
Zero-point correction 0.169602 Eh
Thermal correction to Energy 0.183392 Eh
Thermal correction to Enthalpy 0.184336 Eh
Thermal correction to Gibbs Free Energy 0.127760 Eh
Sum of electronic and zero-point Energies -1332.209008 Eh
Sum of electronic and thermal Energies -1332.195218 Eh
Sum of electronic and thermal Enthalpies -1332.194273 Eh
Sum of electronic and thermal Free Energies -1332.250849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5105 -3.1887 1.0097 6.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0237 -87.1027 -92.1838 5.9482 2.9678 -0.8074

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