GENERAL INFO

Title: 000243561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN3O
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: -970.356003995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6631 -3.8097 -0.1150 4.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6141 -71.0638 -76.8397 16.4084 0.5700 -0.2557

JOB |

Energies

Energy Value Units
SCF Done: -970.355960155 Eh
Zero-point correction 0.144682 Eh
Thermal correction to Energy 0.156295 Eh
Thermal correction to Enthalpy 0.157239 Eh
Thermal correction to Gibbs Free Energy 0.104314 Eh
Sum of electronic and zero-point Energies -970.211278 Eh
Sum of electronic and thermal Energies -970.199665 Eh
Sum of electronic and thermal Enthalpies -970.198721 Eh
Sum of electronic and thermal Free Energies -970.251647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2060 -4.0910 0.1351 4.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0247 -68.7511 -76.8243 -15.4231 0.4820 0.0264

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