GENERAL INFO

Title: 000051096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -1692.44627913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8270 3.0539 4.3519 5.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4331 -133.6156 -126.3883 -7.8030 15.0316 -0.3948

JOB |

Energies

Energy Value Units
SCF Done: -1692.44631750 Eh
Zero-point correction 0.192712 Eh
Thermal correction to Energy 0.209979 Eh
Thermal correction to Enthalpy 0.210923 Eh
Thermal correction to Gibbs Free Energy 0.142846 Eh
Sum of electronic and zero-point Energies -1692.253606 Eh
Sum of electronic and thermal Energies -1692.236339 Eh
Sum of electronic and thermal Enthalpies -1692.235395 Eh
Sum of electronic and thermal Free Energies -1692.303472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6218 -3.0722 4.4197 5.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4595 -132.2531 -125.1384 -12.8621 -12.6789 3.9530

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