GENERAL INFO

Title: 000222246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O3
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: -716.490283917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3758 -0.3626 -0.3391 5.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4642 -84.5960 -81.4966 15.9279 1.8591 -4.8939

JOB |

Energies

Energy Value Units
SCF Done: -716.490276491 Eh
Zero-point correction 0.180470 Eh
Thermal correction to Energy 0.194157 Eh
Thermal correction to Enthalpy 0.195101 Eh
Thermal correction to Gibbs Free Energy 0.138894 Eh
Sum of electronic and zero-point Energies -716.309807 Eh
Sum of electronic and thermal Energies -716.296120 Eh
Sum of electronic and thermal Enthalpies -716.295176 Eh
Sum of electronic and thermal Free Energies -716.351382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3763 0.3486 0.3418 5.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8880 -84.0738 -81.5396 16.7981 -1.5048 2.8525

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