GENERAL INFO

Title: 000066851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -544.651059956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2691 -0.0001 -0.0008 9.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1449 -47.0326 -59.5145 0.0001 0.0004 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -544.651059956 Eh
Zero-point correction 0.097435 Eh
Thermal correction to Energy 0.106396 Eh
Thermal correction to Enthalpy 0.107340 Eh
Thermal correction to Gibbs Free Energy 0.062102 Eh
Sum of electronic and zero-point Energies -544.553625 Eh
Sum of electronic and thermal Energies -544.544664 Eh
Sum of electronic and thermal Enthalpies -544.543720 Eh
Sum of electronic and thermal Free Energies -544.588958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6811 0.0001 0.0006 9.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5193 -47.0326 -59.5145 0.0000 0.0001 -0.0045

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