GENERAL INFO

Title: 000284844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O
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: -509.711933382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5783 -2.7030 -3.7638 4.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7275 -60.3161 -66.3621 8.0543 10.5807 -6.5212

JOB |

Energies

Energy Value Units
SCF Done: -509.711942013 Eh
Zero-point correction 0.132541 Eh
Thermal correction to Energy 0.141428 Eh
Thermal correction to Enthalpy 0.142372 Eh
Thermal correction to Gibbs Free Energy 0.097969 Eh
Sum of electronic and zero-point Energies -509.579401 Eh
Sum of electronic and thermal Energies -509.570514 Eh
Sum of electronic and thermal Enthalpies -509.569570 Eh
Sum of electronic and thermal Free Energies -509.613973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4809 -4.6638 0.1322 4.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5605 -69.5672 -56.2044 -12.9362 0.3537 0.3837

Report data Creative Commons License
This HTML file Creative Commons License