GENERAL INFO

Title: 000017088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -531.817717709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6165 -1.2873 -0.0003 1.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5510 -77.0827 -71.9222 7.3874 0.0023 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -531.817719167 Eh
Zero-point correction 0.153207 Eh
Thermal correction to Energy 0.162704 Eh
Thermal correction to Enthalpy 0.163648 Eh
Thermal correction to Gibbs Free Energy 0.118182 Eh
Sum of electronic and zero-point Energies -531.664512 Eh
Sum of electronic and thermal Energies -531.655015 Eh
Sum of electronic and thermal Enthalpies -531.654071 Eh
Sum of electronic and thermal Free Energies -531.699537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5959 -1.2971 0.0003 1.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9113 -76.7914 -71.9221 -7.7078 0.0022 0.0019

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