GENERAL INFO

Title: 000130668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 1 N 3 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: -1196.84712832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6048 1.2116 2.4392 11.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2056 -101.0186 -92.6298 -1.3715 -1.9597 0.0746

JOB |

Energies

Energy Value Units
SCF Done: -1196.84715242 Eh
Zero-point correction 0.180369 Eh
Thermal correction to Energy 0.195772 Eh
Thermal correction to Enthalpy 0.196716 Eh
Thermal correction to Gibbs Free Energy 0.135227 Eh
Sum of electronic and zero-point Energies -1196.666783 Eh
Sum of electronic and thermal Energies -1196.651381 Eh
Sum of electronic and thermal Enthalpies -1196.650436 Eh
Sum of electronic and thermal Free Energies -1196.711925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4897 2.7494 1.5861 11.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9052 -102.0352 -93.3755 -4.7173 -2.1928 1.6601

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