GENERAL INFO

Title: 000061301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -599.641655655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9300 -0.9130 0.0030 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7084 -68.0209 -68.2308 6.0854 -0.0124 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -599.641661215 Eh
Zero-point correction 0.105431 Eh
Thermal correction to Energy 0.113960 Eh
Thermal correction to Enthalpy 0.114904 Eh
Thermal correction to Gibbs Free Energy 0.071059 Eh
Sum of electronic and zero-point Energies -599.536230 Eh
Sum of electronic and thermal Energies -599.527702 Eh
Sum of electronic and thermal Enthalpies -599.526757 Eh
Sum of electronic and thermal Free Energies -599.570602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9210 0.9604 0.0030 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0820 -68.1167 -68.2309 6.0336 0.0120 -0.0007

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