GENERAL INFO

Title: 000162980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 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: -777.627848060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6479 3.1303 0.0392 3.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5629 -93.7153 -99.9759 -17.4680 0.9924 -2.8140

JOB |

Energies

Energy Value Units
SCF Done: -777.627871154 Eh
Zero-point correction 0.213399 Eh
Thermal correction to Energy 0.228043 Eh
Thermal correction to Enthalpy 0.228987 Eh
Thermal correction to Gibbs Free Energy 0.170215 Eh
Sum of electronic and zero-point Energies -777.414472 Eh
Sum of electronic and thermal Energies -777.399828 Eh
Sum of electronic and thermal Enthalpies -777.398884 Eh
Sum of electronic and thermal Free Energies -777.457656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4865 3.2052 -0.1835 3.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0944 -95.0586 -100.1956 18.4440 0.3166 2.6347

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