GENERAL INFO

Title: 000087735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -492.470341522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5418 0.1228 0.0000 6.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9213 -53.2214 -66.1066 0.4366 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -492.470340017 Eh
Zero-point correction 0.124274 Eh
Thermal correction to Energy 0.132028 Eh
Thermal correction to Enthalpy 0.132972 Eh
Thermal correction to Gibbs Free Energy 0.091611 Eh
Sum of electronic and zero-point Energies -492.346066 Eh
Sum of electronic and thermal Energies -492.338313 Eh
Sum of electronic and thermal Enthalpies -492.337368 Eh
Sum of electronic and thermal Free Energies -492.378729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5385 -0.2410 0.0000 6.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4132 -53.2510 -66.1068 0.9264 0.0003 0.0003

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