GENERAL INFO

Title: 000000694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 1
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: -416.363004150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5492 2.3610 -0.0002 2.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3575 -51.0134 -55.0218 9.6026 0.0014 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -416.363005449 Eh
Zero-point correction 0.111067 Eh
Thermal correction to Energy 0.118817 Eh
Thermal correction to Enthalpy 0.119762 Eh
Thermal correction to Gibbs Free Energy 0.078411 Eh
Sum of electronic and zero-point Energies -416.251938 Eh
Sum of electronic and thermal Energies -416.244188 Eh
Sum of electronic and thermal Enthalpies -416.243244 Eh
Sum of electronic and thermal Free Energies -416.284594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5230 2.3669 0.0002 2.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2657 -51.2868 -55.0219 -9.7940 0.0013 -0.0004

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