GENERAL INFO

Title: 000245001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN4O
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: -1024.41769129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9796 -3.6373 -1.8275 9.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6200 -77.5693 -80.9812 9.2982 1.9887 0.6093

JOB |

Energies

Energy Value Units
SCF Done: -1024.41768780 Eh
Zero-point correction 0.142537 Eh
Thermal correction to Energy 0.153803 Eh
Thermal correction to Enthalpy 0.154747 Eh
Thermal correction to Gibbs Free Energy 0.103459 Eh
Sum of electronic and zero-point Energies -1024.275151 Eh
Sum of electronic and thermal Energies -1024.263884 Eh
Sum of electronic and thermal Enthalpies -1024.262940 Eh
Sum of electronic and thermal Free Energies -1024.314229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1534 3.0392 2.0446 9.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4806 -77.0754 -80.8804 -9.2840 -3.4690 0.6906

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