GENERAL INFO

Title: 000223653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClN3
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: -1008.11779816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3675 -2.1499 0.0007 6.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8579 -94.3631 -90.6316 5.2462 -0.0045 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1008.11780530 Eh
Zero-point correction 0.135824 Eh
Thermal correction to Energy 0.148545 Eh
Thermal correction to Enthalpy 0.149489 Eh
Thermal correction to Gibbs Free Energy 0.093866 Eh
Sum of electronic and zero-point Energies -1007.981981 Eh
Sum of electronic and thermal Energies -1007.969260 Eh
Sum of electronic and thermal Enthalpies -1007.968316 Eh
Sum of electronic and thermal Free Energies -1008.023939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0665 2.8930 0.0004 6.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4187 -92.5018 -90.6311 2.6078 0.0018 0.0043

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