GENERAL INFO

Title: 000153603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 4 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: -830.406708804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1406 2.9467 1.0640 5.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9701 -105.6895 -104.7493 -6.7811 0.1070 1.1713

JOB |

Energies

Energy Value Units
SCF Done: -830.406712619 Eh
Zero-point correction 0.185072 Eh
Thermal correction to Energy 0.198271 Eh
Thermal correction to Enthalpy 0.199215 Eh
Thermal correction to Gibbs Free Energy 0.144002 Eh
Sum of electronic and zero-point Energies -830.221641 Eh
Sum of electronic and thermal Energies -830.208442 Eh
Sum of electronic and thermal Enthalpies -830.207498 Eh
Sum of electronic and thermal Free Energies -830.262710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8755 -3.3912 -0.6616 5.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5031 -102.6846 -106.3861 -5.9340 -3.1589 -1.0915

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