GENERAL INFO

Title: 000080902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -583.981152572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0813 -4.0768 0.0040 9.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7861 -55.3231 -68.3196 -0.3952 0.0114 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -583.981146751 Eh
Zero-point correction 0.126006 Eh
Thermal correction to Energy 0.136727 Eh
Thermal correction to Enthalpy 0.137671 Eh
Thermal correction to Gibbs Free Energy 0.088176 Eh
Sum of electronic and zero-point Energies -583.855141 Eh
Sum of electronic and thermal Energies -583.844420 Eh
Sum of electronic and thermal Enthalpies -583.843476 Eh
Sum of electronic and thermal Free Energies -583.892970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4638 3.8159 0.0033 10.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5401 -55.5215 -68.3194 0.2168 0.0027 0.0096

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