GENERAL INFO

Title: 000094081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -413.958184473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.4525 0.0017 4.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0682 -46.5136 -50.7063 -0.0017 0.0017 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -413.958184471 Eh
Zero-point correction 0.065001 Eh
Thermal correction to Energy 0.072209 Eh
Thermal correction to Enthalpy 0.073153 Eh
Thermal correction to Gibbs Free Energy 0.032874 Eh
Sum of electronic and zero-point Energies -413.893183 Eh
Sum of electronic and thermal Energies -413.885976 Eh
Sum of electronic and thermal Enthalpies -413.885031 Eh
Sum of electronic and thermal Free Energies -413.925310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4525 0.0000 4.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0682 -46.7422 -50.7063 -0.0003 -0.0001 -0.0001

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