GENERAL INFO

Title: 000296413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186272
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: -716.486261708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9103 -1.0030 -3.2907 3.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0010 -77.2476 -92.5454 7.1769 16.0703 1.5766

JOB |

Energies

Energy Value Units
SCF Done: -716.486232692 Eh
Zero-point correction 0.180725 Eh
Thermal correction to Energy 0.193280 Eh
Thermal correction to Enthalpy 0.194224 Eh
Thermal correction to Gibbs Free Energy 0.141173 Eh
Sum of electronic and zero-point Energies -716.305507 Eh
Sum of electronic and thermal Energies -716.292952 Eh
Sum of electronic and thermal Enthalpies -716.292008 Eh
Sum of electronic and thermal Free Energies -716.345060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9574 -3.4135 -0.0231 3.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1426 -88.0800 -80.9380 -19.4218 -0.0795 -0.0734

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