GENERAL INFO

Title: 000258598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O2
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: -870.903533051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6659 5.6506 -1.4002 14.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1670 -105.4897 -106.8784 0.3602 -0.9025 0.4985

JOB |

Energies

Energy Value Units
SCF Done: -870.903540603 Eh
Zero-point correction 0.234530 Eh
Thermal correction to Energy 0.250547 Eh
Thermal correction to Enthalpy 0.251491 Eh
Thermal correction to Gibbs Free Energy 0.189342 Eh
Sum of electronic and zero-point Energies -870.669010 Eh
Sum of electronic and thermal Energies -870.652994 Eh
Sum of electronic and thermal Enthalpies -870.652050 Eh
Sum of electronic and thermal Free Energies -870.714198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5890 5.9856 -0.3952 14.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0047 -105.9631 -106.7310 -1.3338 -0.9061 0.8142

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