GENERAL INFO

Title: 000126493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 5 O 1
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: -811.830891583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5943 -7.4688 1.8076 8.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9285 -96.9166 -104.4149 -34.6972 4.6825 12.5475

JOB |

Energies

Energy Value Units
SCF Done: -811.830882084 Eh
Zero-point correction 0.220653 Eh
Thermal correction to Energy 0.235465 Eh
Thermal correction to Enthalpy 0.236409 Eh
Thermal correction to Gibbs Free Energy 0.177308 Eh
Sum of electronic and zero-point Energies -811.610230 Eh
Sum of electronic and thermal Energies -811.595417 Eh
Sum of electronic and thermal Enthalpies -811.594473 Eh
Sum of electronic and thermal Free Energies -811.653574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2400 7.5427 1.9677 8.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3586 -100.3436 -104.9020 -34.3109 -4.7719 -12.4692

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