GENERAL INFO

Title: 000245002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN4S
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: -1386.51649574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0680 3.4311 -0.8443 3.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1672 -96.3204 -95.4545 2.9423 -1.6126 -0.3706

JOB |

Energies

Energy Value Units
SCF Done: -1386.51646649 Eh
Zero-point correction 0.167112 Eh
Thermal correction to Energy 0.180670 Eh
Thermal correction to Enthalpy 0.181614 Eh
Thermal correction to Gibbs Free Energy 0.123638 Eh
Sum of electronic and zero-point Energies -1386.349354 Eh
Sum of electronic and thermal Energies -1386.335796 Eh
Sum of electronic and thermal Enthalpies -1386.334852 Eh
Sum of electronic and thermal Free Energies -1386.392828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0776 -3.5259 -0.1834 3.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3237 -94.7971 -95.7025 -3.4447 1.3135 0.4946

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