GENERAL INFO

Title: 000293299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O
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: -604.364830098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0001 1.7288 -0.1332 3.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7091 -66.3670 -76.5328 -13.6062 0.3936 -0.1571

JOB |

Energies

Energy Value Units
SCF Done: -604.364829067 Eh
Zero-point correction 0.180928 Eh
Thermal correction to Energy 0.192300 Eh
Thermal correction to Enthalpy 0.193244 Eh
Thermal correction to Gibbs Free Energy 0.143957 Eh
Sum of electronic and zero-point Energies -604.183901 Eh
Sum of electronic and thermal Energies -604.172529 Eh
Sum of electronic and thermal Enthalpies -604.171585 Eh
Sum of electronic and thermal Free Energies -604.220872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0035 1.7213 0.1516 3.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7916 -66.3999 -76.5399 13.6518 0.4755 0.0656

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