GENERAL INFO

Title: 000026805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -984.124796191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5779 2.3874 -0.0024 7.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1715 -123.1155 -125.8881 5.6624 0.0045 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -984.124796109 Eh
Zero-point correction 0.243860 Eh
Thermal correction to Energy 0.261974 Eh
Thermal correction to Enthalpy 0.262918 Eh
Thermal correction to Gibbs Free Energy 0.195725 Eh
Sum of electronic and zero-point Energies -983.880936 Eh
Sum of electronic and thermal Energies -983.862822 Eh
Sum of electronic and thermal Enthalpies -983.861878 Eh
Sum of electronic and thermal Free Energies -983.929071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5785 2.3854 0.0024 7.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3817 -123.3206 -125.8881 -5.4561 0.0051 0.0072

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