GENERAL INFO

Title: 000018057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15753
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: -583.632518592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9382 -4.5357 -0.0017 6.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5006 -66.0426 -69.8776 2.9690 -0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -583.632518086 Eh
Zero-point correction 0.117380 Eh
Thermal correction to Energy 0.126125 Eh
Thermal correction to Enthalpy 0.127069 Eh
Thermal correction to Gibbs Free Energy 0.083015 Eh
Sum of electronic and zero-point Energies -583.515138 Eh
Sum of electronic and thermal Energies -583.506393 Eh
Sum of electronic and thermal Enthalpies -583.505449 Eh
Sum of electronic and thermal Free Energies -583.549503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0307 4.4328 0.0001 6.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9393 -66.0777 -69.8776 3.3018 0.0007 0.0015

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