GENERAL INFO

Title: 000073026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44987
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: -583.634816538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4593 -1.8059 -0.1485 4.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8513 -75.6092 -69.7076 3.5845 -0.1315 -0.1516

JOB |

Energies

Energy Value Units
SCF Done: -583.634827939 Eh
Zero-point correction 0.114906 Eh
Thermal correction to Energy 0.123784 Eh
Thermal correction to Enthalpy 0.124728 Eh
Thermal correction to Gibbs Free Energy 0.080962 Eh
Sum of electronic and zero-point Energies -583.519922 Eh
Sum of electronic and thermal Energies -583.511044 Eh
Sum of electronic and thermal Enthalpies -583.510100 Eh
Sum of electronic and thermal Free Energies -583.553866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4628 1.8034 0.0006 4.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0323 -75.4482 -69.7062 3.2350 -0.0223 0.0125

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