GENERAL INFO

Title: 000126870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 5 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: -1307.29263253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7362 -6.9325 0.0900 7.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0827 -107.3709 -109.6758 -3.4328 -1.8285 0.6452

JOB |

Energies

Energy Value Units
SCF Done: -1307.29258049 Eh
Zero-point correction 0.201037 Eh
Thermal correction to Energy 0.217177 Eh
Thermal correction to Enthalpy 0.218122 Eh
Thermal correction to Gibbs Free Energy 0.155690 Eh
Sum of electronic and zero-point Energies -1307.091544 Eh
Sum of electronic and thermal Energies -1307.075403 Eh
Sum of electronic and thermal Enthalpies -1307.074459 Eh
Sum of electronic and thermal Free Energies -1307.136891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1533 6.5803 1.2098 7.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4185 -106.3324 -109.1838 2.1250 2.1444 1.5849

Report data Creative Commons License
This HTML file Creative Commons License