GENERAL INFO

Title: 000057461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 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: -1158.20069824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1163 -0.7142 -2.0129 5.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4612 -99.7372 -88.7939 -8.8537 -5.0011 2.0634

JOB |

Energies

Energy Value Units
SCF Done: -1158.20071268 Eh
Zero-point correction 0.212915 Eh
Thermal correction to Energy 0.229558 Eh
Thermal correction to Enthalpy 0.230502 Eh
Thermal correction to Gibbs Free Energy 0.165611 Eh
Sum of electronic and zero-point Energies -1157.987798 Eh
Sum of electronic and thermal Energies -1157.971155 Eh
Sum of electronic and thermal Enthalpies -1157.970211 Eh
Sum of electronic and thermal Free Energies -1158.035101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1192 -2.0855 -0.4288 5.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9468 -87.9660 -100.5871 6.8842 7.4877 1.0628

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