GENERAL INFO

Title: 000233315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClN5
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: -1002.13412754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5134 -0.6248 3.4565 4.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4697 -81.5519 -80.8085 -3.2982 -9.6130 1.8026

JOB |

Energies

Energy Value Units
SCF Done: -1002.13414845 Eh
Zero-point correction 0.108304 Eh
Thermal correction to Energy 0.118754 Eh
Thermal correction to Enthalpy 0.119698 Eh
Thermal correction to Gibbs Free Energy 0.070188 Eh
Sum of electronic and zero-point Energies -1002.025844 Eh
Sum of electronic and thermal Energies -1002.015394 Eh
Sum of electronic and thermal Enthalpies -1002.014450 Eh
Sum of electronic and thermal Free Energies -1002.063960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7007 1.2943 -3.1127 4.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6095 -81.8386 -81.2606 0.0797 11.9527 1.2052

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