GENERAL INFO

Title: 000072999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 4 O 1
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: -1139.81027820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1606 -1.8791 -0.9369 3.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8776 -91.3507 -99.0804 4.5019 -10.1544 -2.1167

JOB |

Energies

Energy Value Units
SCF Done: -1139.81030054 Eh
Zero-point correction 0.181786 Eh
Thermal correction to Energy 0.195912 Eh
Thermal correction to Enthalpy 0.196856 Eh
Thermal correction to Gibbs Free Energy 0.138906 Eh
Sum of electronic and zero-point Energies -1139.628514 Eh
Sum of electronic and thermal Energies -1139.614388 Eh
Sum of electronic and thermal Enthalpies -1139.613444 Eh
Sum of electronic and thermal Free Energies -1139.671394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1298 1.5774 -1.4335 3.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9133 -90.4444 -99.3286 6.0377 9.1325 0.2810

Report data Creative Commons License
This HTML file Creative Commons License