GENERAL INFO

Title: 000288325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184222
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: -756.627644460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7412 1.8979 2.3797 8.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6271 -91.4497 -95.6764 14.2588 11.2863 -0.9070

JOB |

Energies

Energy Value Units
SCF Done: -756.627615543 Eh
Zero-point correction 0.216550 Eh
Thermal correction to Energy 0.229707 Eh
Thermal correction to Enthalpy 0.230651 Eh
Thermal correction to Gibbs Free Energy 0.175526 Eh
Sum of electronic and zero-point Energies -756.411065 Eh
Sum of electronic and thermal Energies -756.397908 Eh
Sum of electronic and thermal Enthalpies -756.396964 Eh
Sum of electronic and thermal Free Energies -756.452090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8022 2.8829 0.0523 8.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9175 -93.0408 -93.1048 -18.0364 -0.1862 0.0672

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