GENERAL INFO

Title: 000223710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClN4O
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: -1176.61483576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2154 5.7668 -1.2940 12.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1993 -92.7244 -106.4156 -0.2391 -1.8588 0.3868

JOB |

Energies

Energy Value Units
SCF Done: -1176.61488371 Eh
Zero-point correction 0.165077 Eh
Thermal correction to Energy 0.178394 Eh
Thermal correction to Enthalpy 0.179338 Eh
Thermal correction to Gibbs Free Energy 0.123819 Eh
Sum of electronic and zero-point Energies -1176.449807 Eh
Sum of electronic and thermal Energies -1176.436490 Eh
Sum of electronic and thermal Enthalpies -1176.435545 Eh
Sum of electronic and thermal Free Energies -1176.491064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9041 -4.3104 -0.6650 12.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7578 -91.6184 -106.1807 -7.8745 1.1272 -0.8755

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