GENERAL INFO

Title: 000229351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O3
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: -754.639099820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0622 0.2082 -0.0376 5.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3692 -91.3914 -86.3824 6.5177 -0.3499 0.2162

JOB |

Energies

Energy Value Units
SCF Done: -754.639093621 Eh
Zero-point correction 0.188102 Eh
Thermal correction to Energy 0.202543 Eh
Thermal correction to Enthalpy 0.203487 Eh
Thermal correction to Gibbs Free Energy 0.146521 Eh
Sum of electronic and zero-point Energies -754.450991 Eh
Sum of electronic and thermal Energies -754.436551 Eh
Sum of electronic and thermal Enthalpies -754.435607 Eh
Sum of electronic and thermal Free Energies -754.492573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0644 -0.1484 0.0083 5.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5182 -91.5486 -86.3732 6.5381 -0.0285 -0.0209

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