GENERAL INFO

Title: 000223731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131588
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: -870.897859783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4331 1.2276 0.0651 1.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3716 -100.2811 -113.1280 8.5483 0.2986 0.4034

JOB |

Energies

Energy Value Units
SCF Done: -870.897859698 Eh
Zero-point correction 0.234275 Eh
Thermal correction to Energy 0.250429 Eh
Thermal correction to Enthalpy 0.251373 Eh
Thermal correction to Gibbs Free Energy 0.190084 Eh
Sum of electronic and zero-point Energies -870.663584 Eh
Sum of electronic and thermal Energies -870.647430 Eh
Sum of electronic and thermal Enthalpies -870.646486 Eh
Sum of electronic and thermal Free Energies -870.707775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4624 1.2187 0.0106 1.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8716 -100.0374 -113.1387 8.8585 0.0318 -0.0720

Report data Creative Commons License
This HTML file Creative Commons License