GENERAL INFO

Title: 000081210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 O 4
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: -750.160063226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1808 -91.5212 -78.0247 -8.2503 0.0010 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -750.160063228 Eh
Zero-point correction 0.117128 Eh
Thermal correction to Energy 0.127738 Eh
Thermal correction to Enthalpy 0.128682 Eh
Thermal correction to Gibbs Free Energy 0.080570 Eh
Sum of electronic and zero-point Energies -750.042935 Eh
Sum of electronic and thermal Energies -750.032326 Eh
Sum of electronic and thermal Enthalpies -750.031381 Eh
Sum of electronic and thermal Free Energies -750.079493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2607 -91.4413 -78.0247 -8.2272 0.0010 0.0001

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