GENERAL INFO

Title: 000261922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O2
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: -756.785161758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8085 -4.2843 -1.0616 9.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7205 -103.6138 -91.5482 10.5828 8.6143 -2.7539

JOB |

Energies

Energy Value Units
SCF Done: -756.785153397 Eh
Zero-point correction 0.214865 Eh
Thermal correction to Energy 0.231119 Eh
Thermal correction to Enthalpy 0.232064 Eh
Thermal correction to Gibbs Free Energy 0.169324 Eh
Sum of electronic and zero-point Energies -756.570288 Eh
Sum of electronic and thermal Energies -756.554034 Eh
Sum of electronic and thermal Enthalpies -756.553090 Eh
Sum of electronic and thermal Free Energies -756.615829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2564 3.3273 0.5648 9.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3348 -102.0229 -91.7327 13.8529 -1.7582 -3.4798

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