GENERAL INFO

Title: 000182480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 O 2
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: -716.262242194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3921 1.8637 -0.0008 3.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8673 -87.2026 -86.2068 -1.1702 0.0042 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -716.262238993 Eh
Zero-point correction 0.164319 Eh
Thermal correction to Energy 0.177985 Eh
Thermal correction to Enthalpy 0.178929 Eh
Thermal correction to Gibbs Free Energy 0.124103 Eh
Sum of electronic and zero-point Energies -716.097920 Eh
Sum of electronic and thermal Energies -716.084254 Eh
Sum of electronic and thermal Enthalpies -716.083310 Eh
Sum of electronic and thermal Free Energies -716.138136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4071 -1.8444 0.0008 3.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3270 -87.1104 -86.2067 1.3913 -0.0052 0.0007

Report data Creative Commons License
This HTML file Creative Commons License