GENERAL INFO

Title: 000253672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN5
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: -1004.51859040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0589 2.9110 -0.5194 7.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9326 -83.8310 -82.6222 -3.6020 -2.6212 1.2148

JOB |

Energies

Energy Value Units
SCF Done: -1004.51856342 Eh
Zero-point correction 0.151866 Eh
Thermal correction to Energy 0.164166 Eh
Thermal correction to Enthalpy 0.165110 Eh
Thermal correction to Gibbs Free Energy 0.112502 Eh
Sum of electronic and zero-point Energies -1004.366697 Eh
Sum of electronic and thermal Energies -1004.354397 Eh
Sum of electronic and thermal Enthalpies -1004.353453 Eh
Sum of electronic and thermal Free Energies -1004.406062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6340 -0.0681 -0.5401 7.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0494 -80.3980 -82.4165 -4.0865 2.1631 -2.1588

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