GENERAL INFO

Title: 000037594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 4 O 3
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: -1022.12930215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4677 5.1150 -1.4013 6.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1946 -103.9607 -120.9853 5.9349 -4.0919 4.0135

JOB |

Energies

Energy Value Units
SCF Done: -1022.12928282 Eh
Zero-point correction 0.250604 Eh
Thermal correction to Energy 0.268482 Eh
Thermal correction to Enthalpy 0.269426 Eh
Thermal correction to Gibbs Free Energy 0.203830 Eh
Sum of electronic and zero-point Energies -1021.878679 Eh
Sum of electronic and thermal Energies -1021.860801 Eh
Sum of electronic and thermal Enthalpies -1021.859857 Eh
Sum of electronic and thermal Free Energies -1021.925453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7907 -3.6587 1.0857 6.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0310 -104.7633 -120.3628 7.5075 3.4001 3.0643

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