GENERAL INFO

Title: 000074947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -583.760048813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8002 -2.5723 -0.0005 7.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6488 -63.1082 -69.4307 4.1791 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -583.760048877 Eh
Zero-point correction 0.118596 Eh
Thermal correction to Energy 0.127344 Eh
Thermal correction to Enthalpy 0.128288 Eh
Thermal correction to Gibbs Free Energy 0.084455 Eh
Sum of electronic and zero-point Energies -583.641452 Eh
Sum of electronic and thermal Energies -583.632705 Eh
Sum of electronic and thermal Enthalpies -583.631761 Eh
Sum of electronic and thermal Free Energies -583.675594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8184 2.5236 0.0005 7.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0895 -63.2290 -69.4307 -4.3369 0.0000 0.0003

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