GENERAL INFO

Title: 000035054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 1 N 5
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: -928.506596670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4048 0.5919 1.8678 3.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4089 -56.8748 -74.8318 1.9304 6.9592 0.0803

JOB |

Energies

Energy Value Units
SCF Done: -928.506576338 Eh
Zero-point correction 0.143436 Eh
Thermal correction to Energy 0.154245 Eh
Thermal correction to Enthalpy 0.155189 Eh
Thermal correction to Gibbs Free Energy 0.106265 Eh
Sum of electronic and zero-point Energies -928.363140 Eh
Sum of electronic and thermal Energies -928.352332 Eh
Sum of electronic and thermal Enthalpies -928.351388 Eh
Sum of electronic and thermal Free Energies -928.400311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5792 0.6594 1.4784 3.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6290 -56.9465 -73.0068 2.2576 6.4686 -2.4982

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