GENERAL INFO

Title: 000157070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 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: -700.233948911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3601 2.4142 0.7488 2.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6875 -90.0116 -88.5606 1.6524 -1.5783 0.5290

JOB |

Energies

Energy Value Units
SCF Done: -700.233935063 Eh
Zero-point correction 0.176133 Eh
Thermal correction to Energy 0.189192 Eh
Thermal correction to Enthalpy 0.190136 Eh
Thermal correction to Gibbs Free Energy 0.133769 Eh
Sum of electronic and zero-point Energies -700.057802 Eh
Sum of electronic and thermal Energies -700.044743 Eh
Sum of electronic and thermal Enthalpies -700.043799 Eh
Sum of electronic and thermal Free Energies -700.100166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3593 -2.4585 -0.5894 2.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2244 -90.1806 -88.6217 -1.9460 1.6595 0.5905

Report data Creative Commons License
This HTML file Creative Commons License