GENERAL INFO

Title: 000288017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O3
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: -851.385294587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6541 2.2987 0.5383 6.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3061 -106.7974 -102.0045 -10.4190 -10.1646 -4.1702

JOB |

Energies

Energy Value Units
SCF Done: -851.385273370 Eh
Zero-point correction 0.191321 Eh
Thermal correction to Energy 0.206153 Eh
Thermal correction to Enthalpy 0.207097 Eh
Thermal correction to Gibbs Free Energy 0.147756 Eh
Sum of electronic and zero-point Energies -851.193952 Eh
Sum of electronic and thermal Energies -851.179121 Eh
Sum of electronic and thermal Enthalpies -851.178176 Eh
Sum of electronic and thermal Free Energies -851.237517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6769 -2.2534 0.4837 6.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6933 -109.2476 -99.5199 14.2700 4.1005 -0.1108

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