GENERAL INFO

Title: 000267381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O2
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: -641.417814227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5699 -3.0620 0.5485 9.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8127 -84.3797 -77.6582 6.8532 -1.6791 -0.5321

JOB |

Energies

Energy Value Units
SCF Done: -641.417815823 Eh
Zero-point correction 0.177067 Eh
Thermal correction to Energy 0.190151 Eh
Thermal correction to Enthalpy 0.191096 Eh
Thermal correction to Gibbs Free Energy 0.137075 Eh
Sum of electronic and zero-point Energies -641.240749 Eh
Sum of electronic and thermal Energies -641.227664 Eh
Sum of electronic and thermal Enthalpies -641.226720 Eh
Sum of electronic and thermal Free Energies -641.280741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4679 -3.3746 0.1728 9.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0205 -84.1371 -77.7934 6.8810 -0.8504 -0.0534

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