GENERAL INFO

Title: 000256703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4
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: -605.283098924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9602 -1.1967 0.3361 2.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6034 -68.5572 -85.3965 -16.5026 -1.6861 0.9791

JOB |

Energies

Energy Value Units
SCF Done: -605.283095461 Eh
Zero-point correction 0.186254 Eh
Thermal correction to Energy 0.198405 Eh
Thermal correction to Enthalpy 0.199350 Eh
Thermal correction to Gibbs Free Energy 0.146119 Eh
Sum of electronic and zero-point Energies -605.096842 Eh
Sum of electronic and thermal Energies -605.084690 Eh
Sum of electronic and thermal Enthalpies -605.083746 Eh
Sum of electronic and thermal Free Energies -605.136977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9637 -1.1566 -0.4399 2.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3897 -68.9844 -85.5106 16.5843 -0.9113 0.1522

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