GENERAL INFO

Title: 000264741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClN5O2
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: -1192.89566096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6129 4.9212 0.0003 4.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4450 -107.3737 -98.8024 2.0806 0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1192.89566309 Eh
Zero-point correction 0.167984 Eh
Thermal correction to Energy 0.182497 Eh
Thermal correction to Enthalpy 0.183441 Eh
Thermal correction to Gibbs Free Energy 0.124102 Eh
Sum of electronic and zero-point Energies -1192.727679 Eh
Sum of electronic and thermal Energies -1192.713166 Eh
Sum of electronic and thermal Enthalpies -1192.712222 Eh
Sum of electronic and thermal Free Energies -1192.771561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8977 -4.8773 -0.0003 4.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8262 -104.8628 -98.8019 -4.0988 -0.0008 0.0004

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