GENERAL INFO

Title: 000299614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClN4S
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: -1387.70040695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9184 2.8791 -1.5514 9.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6298 -91.3675 -97.6481 -0.5753 0.2094 -2.8540

JOB |

Energies

Energy Value Units
SCF Done: -1387.70041279 Eh
Zero-point correction 0.185776 Eh
Thermal correction to Energy 0.201408 Eh
Thermal correction to Enthalpy 0.202352 Eh
Thermal correction to Gibbs Free Energy 0.140637 Eh
Sum of electronic and zero-point Energies -1387.514637 Eh
Sum of electronic and thermal Energies -1387.499005 Eh
Sum of electronic and thermal Enthalpies -1387.498060 Eh
Sum of electronic and thermal Free Energies -1387.559776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3618 1.6111 -0.0345 9.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9068 -90.5777 -98.7364 -1.2068 0.1552 -0.0712

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