GENERAL INFO

Title: 000096695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 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: -605.743910436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6761 -1.5792 -0.0001 3.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2571 -75.3470 -75.7127 -4.2090 -0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -605.743899526 Eh
Zero-point correction 0.133896 Eh
Thermal correction to Energy 0.143645 Eh
Thermal correction to Enthalpy 0.144590 Eh
Thermal correction to Gibbs Free Energy 0.097883 Eh
Sum of electronic and zero-point Energies -605.610004 Eh
Sum of electronic and thermal Energies -605.600254 Eh
Sum of electronic and thermal Enthalpies -605.599310 Eh
Sum of electronic and thermal Free Energies -605.646016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6475 -1.6264 0.0001 3.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6857 -75.6063 -75.7124 3.9005 -0.0002 -0.0006

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