GENERAL INFO

Title: 000251570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154907
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: -641.422616719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6050 5.2960 -2.3929 5.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4158 -72.9492 -76.8921 -7.0325 1.9370 -2.4281

JOB |

Energies

Energy Value Units
SCF Done: -641.422612086 Eh
Zero-point correction 0.177567 Eh
Thermal correction to Energy 0.190360 Eh
Thermal correction to Enthalpy 0.191305 Eh
Thermal correction to Gibbs Free Energy 0.136673 Eh
Sum of electronic and zero-point Energies -641.245045 Eh
Sum of electronic and thermal Energies -641.232252 Eh
Sum of electronic and thermal Enthalpies -641.231308 Eh
Sum of electronic and thermal Free Energies -641.285939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6650 -5.7991 0.2602 5.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9597 -73.0998 -78.1622 -8.0459 0.4130 0.5075

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