GENERAL INFO

Title: 000093003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 4 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: -1366.38368821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8187 2.7531 0.1975 8.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8031 -124.0430 -121.7434 9.0924 7.3823 -5.4786

JOB |

Energies

Energy Value Units
SCF Done: -1366.38372011 Eh
Zero-point correction 0.216230 Eh
Thermal correction to Energy 0.233320 Eh
Thermal correction to Enthalpy 0.234264 Eh
Thermal correction to Gibbs Free Energy 0.169371 Eh
Sum of electronic and zero-point Energies -1366.167490 Eh
Sum of electronic and thermal Energies -1366.150400 Eh
Sum of electronic and thermal Enthalpies -1366.149456 Eh
Sum of electronic and thermal Free Energies -1366.214349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9792 -2.2352 0.2885 8.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0103 -124.6479 -121.9334 9.3483 -6.8774 6.0539

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