GENERAL INFO

Title: 000256330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN3O
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: -1009.61789648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0323 -4.1568 -0.8387 4.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4304 -85.2701 -85.4058 16.9334 -1.5575 2.5695

JOB |

Energies

Energy Value Units
SCF Done: -1009.61790418 Eh
Zero-point correction 0.176962 Eh
Thermal correction to Energy 0.189487 Eh
Thermal correction to Enthalpy 0.190431 Eh
Thermal correction to Gibbs Free Energy 0.135388 Eh
Sum of electronic and zero-point Energies -1009.440942 Eh
Sum of electronic and thermal Energies -1009.428417 Eh
Sum of electronic and thermal Enthalpies -1009.427473 Eh
Sum of electronic and thermal Free Energies -1009.482516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3373 3.8865 1.2437 4.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9241 -83.7747 -85.0259 -19.6858 -0.6565 2.1017

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