GENERAL INFO

Title: 000273975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClN3O3
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: -1310.74857704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9059 -1.9967 -0.0025 7.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6197 -112.2679 -117.8181 -17.4564 -0.0202 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1310.74858568 Eh
Zero-point correction 0.180711 Eh
Thermal correction to Energy 0.196423 Eh
Thermal correction to Enthalpy 0.197368 Eh
Thermal correction to Gibbs Free Energy 0.134480 Eh
Sum of electronic and zero-point Energies -1310.567875 Eh
Sum of electronic and thermal Energies -1310.552162 Eh
Sum of electronic and thermal Enthalpies -1310.551218 Eh
Sum of electronic and thermal Free Energies -1310.614106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8405 -2.2095 -0.0025 7.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1074 -113.7532 -117.8183 -17.2741 -0.0185 0.0006

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