GENERAL INFO

Title: 000101015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 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: -737.317819625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4665 -1.1495 -1.1500 1.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4922 -79.8926 -88.2455 3.4713 0.0842 -2.8388

JOB |

Energies

Energy Value Units
SCF Done: -737.317816756 Eh
Zero-point correction 0.175633 Eh
Thermal correction to Energy 0.189291 Eh
Thermal correction to Enthalpy 0.190236 Eh
Thermal correction to Gibbs Free Energy 0.134506 Eh
Sum of electronic and zero-point Energies -737.142183 Eh
Sum of electronic and thermal Energies -737.128525 Eh
Sum of electronic and thermal Enthalpies -737.127581 Eh
Sum of electronic and thermal Free Energies -737.183311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3963 -1.1362 1.1888 1.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2265 -79.9543 -88.6358 -3.0250 -0.6109 2.9268

Report data Creative Commons License
This HTML file Creative Commons License