GENERAL INFO

Title: 000121274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -528.299672399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9483 -4.4429 0.0009 4.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1123 -59.1299 -62.6865 3.7462 0.0047 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -528.299687727 Eh
Zero-point correction 0.098020 Eh
Thermal correction to Energy 0.106812 Eh
Thermal correction to Enthalpy 0.107756 Eh
Thermal correction to Gibbs Free Energy 0.063451 Eh
Sum of electronic and zero-point Energies -528.201667 Eh
Sum of electronic and thermal Energies -528.192876 Eh
Sum of electronic and thermal Enthalpies -528.191932 Eh
Sum of electronic and thermal Free Energies -528.236236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1416 4.3971 0.0009 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4480 -59.5996 -62.6865 5.4480 -0.0046 -0.0009

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