GENERAL INFO

Title: 000163938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -605.438459749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5383 -1.7184 0.0083 1.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2800 -74.6907 -81.7015 -13.3001 12.2030 2.7564

JOB |

Energies

Energy Value Units
SCF Done: -605.438448394 Eh
Zero-point correction 0.204035 Eh
Thermal correction to Energy 0.214883 Eh
Thermal correction to Enthalpy 0.215827 Eh
Thermal correction to Gibbs Free Energy 0.166200 Eh
Sum of electronic and zero-point Energies -605.234413 Eh
Sum of electronic and thermal Energies -605.223565 Eh
Sum of electronic and thermal Enthalpies -605.222621 Eh
Sum of electronic and thermal Free Energies -605.272248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4802 -1.3361 -1.1077 1.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5664 -81.0396 -76.2400 -17.8586 0.9315 3.4057

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