GENERAL INFO

Title: 000162025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -830.709519281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3213 2.3700 2.4101 5.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3055 -105.2868 -99.1600 -12.8042 -1.0744 0.8624

JOB |

Energies

Energy Value Units
SCF Done: -830.709493022 Eh
Zero-point correction 0.198856 Eh
Thermal correction to Energy 0.213911 Eh
Thermal correction to Enthalpy 0.214855 Eh
Thermal correction to Gibbs Free Energy 0.154077 Eh
Sum of electronic and zero-point Energies -830.510637 Eh
Sum of electronic and thermal Energies -830.495582 Eh
Sum of electronic and thermal Enthalpies -830.494638 Eh
Sum of electronic and thermal Free Energies -830.555416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3012 -2.0822 2.6952 5.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1954 -105.3600 -99.2460 -12.6251 2.5931 0.0198

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