GENERAL INFO

Title: 000102323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 4 O 3
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: -712.818226986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1869 0.8568 0.0008 2.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3689 -77.5383 -77.8384 -7.3298 -0.0022 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -712.818227049 Eh
Zero-point correction 0.111429 Eh
Thermal correction to Energy 0.123157 Eh
Thermal correction to Enthalpy 0.124101 Eh
Thermal correction to Gibbs Free Energy 0.071936 Eh
Sum of electronic and zero-point Energies -712.706798 Eh
Sum of electronic and thermal Energies -712.695070 Eh
Sum of electronic and thermal Enthalpies -712.694126 Eh
Sum of electronic and thermal Free Energies -712.746291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1867 -0.8571 0.0005 2.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1057 -77.5391 -77.8384 -7.3723 -0.0011 -0.0007

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