GENERAL INFO

Title: 000089765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -787.939374438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2736 -1.7349 -0.0004 3.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9071 -108.1995 -83.2558 2.2270 -0.0063 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -787.939375486 Eh
Zero-point correction 0.116692 Eh
Thermal correction to Energy 0.129189 Eh
Thermal correction to Enthalpy 0.130133 Eh
Thermal correction to Gibbs Free Energy 0.076951 Eh
Sum of electronic and zero-point Energies -787.822684 Eh
Sum of electronic and thermal Energies -787.810187 Eh
Sum of electronic and thermal Enthalpies -787.809243 Eh
Sum of electronic and thermal Free Energies -787.862425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2561 1.7675 -0.0004 3.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0374 -107.8519 -83.2560 2.5843 0.0066 -0.0036

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