GENERAL INFO

Title: 000100153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 3
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: -755.617287954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8841 4.7632 -0.3420 7.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9429 -93.9258 -91.4287 9.3015 -9.7199 9.3192

JOB |

Energies

Energy Value Units
SCF Done: -755.617276056 Eh
Zero-point correction 0.207196 Eh
Thermal correction to Energy 0.221689 Eh
Thermal correction to Enthalpy 0.222633 Eh
Thermal correction to Gibbs Free Energy 0.163733 Eh
Sum of electronic and zero-point Energies -755.410080 Eh
Sum of electronic and thermal Energies -755.395588 Eh
Sum of electronic and thermal Enthalpies -755.394643 Eh
Sum of electronic and thermal Free Energies -755.453543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4365 3.4829 1.9673 7.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0644 -95.3700 -85.4942 13.6765 -3.7305 2.8557

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