GENERAL INFO

Title: 000043297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -567.620127111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3886 0.8372 -0.0003 5.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1992 -59.6614 -71.6114 0.0485 -0.0010 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -567.620128582 Eh
Zero-point correction 0.129157 Eh
Thermal correction to Energy 0.138059 Eh
Thermal correction to Enthalpy 0.139004 Eh
Thermal correction to Gibbs Free Energy 0.094729 Eh
Sum of electronic and zero-point Energies -567.490972 Eh
Sum of electronic and thermal Energies -567.482069 Eh
Sum of electronic and thermal Enthalpies -567.481125 Eh
Sum of electronic and thermal Free Energies -567.525399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3860 -0.8539 0.0003 5.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4080 -59.6931 -71.6114 -0.1511 0.0009 0.0004

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