GENERAL INFO

Title: 000170380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -491.325287478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6201 -0.0023 -0.0131 1.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4696 -52.2113 -63.4733 -0.0116 -0.7355 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -491.325287004 Eh
Zero-point correction 0.099746 Eh
Thermal correction to Energy 0.108150 Eh
Thermal correction to Enthalpy 0.109094 Eh
Thermal correction to Gibbs Free Energy 0.065546 Eh
Sum of electronic and zero-point Energies -491.225541 Eh
Sum of electronic and thermal Energies -491.217137 Eh
Sum of electronic and thermal Enthalpies -491.216193 Eh
Sum of electronic and thermal Free Energies -491.259741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6200 0.0022 -0.0160 1.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8471 -52.2113 -63.4605 0.0082 -0.0149 0.0000

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