GENERAL INFO

Title: 000076837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 N 5 O 4
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: -1648.65694680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6512 -2.4256 1.2059 13.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0079 -151.8802 -160.7274 -9.3762 -8.6323 16.1511

JOB |

Energies

Energy Value Units
SCF Done: -1648.65693170 Eh
Zero-point correction 0.241650 Eh
Thermal correction to Energy 0.263669 Eh
Thermal correction to Enthalpy 0.264613 Eh
Thermal correction to Gibbs Free Energy 0.187872 Eh
Sum of electronic and zero-point Energies -1648.415282 Eh
Sum of electronic and thermal Energies -1648.393263 Eh
Sum of electronic and thermal Enthalpies -1648.392319 Eh
Sum of electronic and thermal Free Energies -1648.469060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6933 -0.7444 -2.3745 13.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7335 -160.2937 -152.0082 10.1245 -8.7369 -16.5936

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