GENERAL INFO

Title: 000149668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 2 N 5 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: -1615.20003488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9008 0.0924 0.2215 0.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5675 -105.4203 -107.9729 1.9388 4.0902 8.9766

JOB |

Energies

Energy Value Units
SCF Done: -1615.20009492 Eh
Zero-point correction 0.160669 Eh
Thermal correction to Energy 0.175568 Eh
Thermal correction to Enthalpy 0.176512 Eh
Thermal correction to Gibbs Free Energy 0.117377 Eh
Sum of electronic and zero-point Energies -1615.039426 Eh
Sum of electronic and thermal Energies -1615.024527 Eh
Sum of electronic and thermal Enthalpies -1615.023583 Eh
Sum of electronic and thermal Free Energies -1615.082718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9244 0.0900 0.0770 0.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7353 -98.6522 -113.1571 -3.9409 1.8985 5.4934

Report data Creative Commons License
This HTML file Creative Commons License