GENERAL INFO

Title: 000174614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -758.901277975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3550 -0.4851 0.1131 2.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1118 -99.8018 -103.2976 10.5061 0.5672 0.8336

JOB |

Energies

Energy Value Units
SCF Done: -758.901270433 Eh
Zero-point correction 0.248766 Eh
Thermal correction to Energy 0.263568 Eh
Thermal correction to Enthalpy 0.264512 Eh
Thermal correction to Gibbs Free Energy 0.206012 Eh
Sum of electronic and zero-point Energies -758.652504 Eh
Sum of electronic and thermal Energies -758.637703 Eh
Sum of electronic and thermal Enthalpies -758.636758 Eh
Sum of electronic and thermal Free Energies -758.695259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3524 0.5083 -0.0568 2.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3678 -100.0988 -103.1822 -10.2888 -0.9041 1.0112

Report data Creative Commons License
This HTML file Creative Commons License