GENERAL INFO

Title: 000124096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 O 2
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: -793.556877683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2293 5.8592 0.6701 7.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0860 -99.2802 -100.6347 -6.5978 -0.5866 -0.1212

JOB |

Energies

Energy Value Units
SCF Done: -793.556878977 Eh
Zero-point correction 0.197670 Eh
Thermal correction to Energy 0.211610 Eh
Thermal correction to Enthalpy 0.212554 Eh
Thermal correction to Gibbs Free Energy 0.156316 Eh
Sum of electronic and zero-point Energies -793.359209 Eh
Sum of electronic and thermal Energies -793.345269 Eh
Sum of electronic and thermal Enthalpies -793.344325 Eh
Sum of electronic and thermal Free Energies -793.400563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1157 -5.9961 -0.0014 7.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5401 -99.8730 -100.5920 -7.5418 0.1096 -0.0902

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