GENERAL INFO

Title: 000014685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -947.030308710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1124 -0.0077 -0.0009 1.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5310 -134.3506 -107.6490 -0.2786 0.0006 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -947.030308730 Eh
Zero-point correction 0.245141 Eh
Thermal correction to Energy 0.260634 Eh
Thermal correction to Enthalpy 0.261578 Eh
Thermal correction to Gibbs Free Energy 0.200190 Eh
Sum of electronic and zero-point Energies -946.785167 Eh
Sum of electronic and thermal Energies -946.769675 Eh
Sum of electronic and thermal Enthalpies -946.768731 Eh
Sum of electronic and thermal Free Energies -946.830118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1125 0.0015 0.0009 1.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4521 -134.3522 -107.6490 0.0279 -0.0005 -0.0024

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