GENERAL INFO

Title: 000111215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 1
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: -795.754903361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9020 3.6839 -0.4713 7.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1484 -98.1960 -109.7272 -0.9996 1.8604 1.3730

JOB |

Energies

Energy Value Units
SCF Done: -795.754905738 Eh
Zero-point correction 0.229348 Eh
Thermal correction to Energy 0.245069 Eh
Thermal correction to Enthalpy 0.246013 Eh
Thermal correction to Gibbs Free Energy 0.184356 Eh
Sum of electronic and zero-point Energies -795.525557 Eh
Sum of electronic and thermal Energies -795.509837 Eh
Sum of electronic and thermal Enthalpies -795.508892 Eh
Sum of electronic and thermal Free Energies -795.570549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8913 -3.6908 -0.5655 7.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0353 -98.1247 -109.8003 -1.1157 -1.9555 -1.1326

Report data Creative Commons License
This HTML file Creative Commons License