GENERAL INFO

Title: 000284673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClN3O
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: -1047.64523155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8242 -3.6727 -0.6731 3.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4096 -94.1045 -92.5348 10.1171 -1.0133 4.7509

JOB |

Energies

Energy Value Units
SCF Done: -1047.64526892 Eh
Zero-point correction 0.181146 Eh
Thermal correction to Energy 0.194676 Eh
Thermal correction to Enthalpy 0.195620 Eh
Thermal correction to Gibbs Free Energy 0.139122 Eh
Sum of electronic and zero-point Energies -1047.464123 Eh
Sum of electronic and thermal Energies -1047.450593 Eh
Sum of electronic and thermal Enthalpies -1047.449649 Eh
Sum of electronic and thermal Free Energies -1047.506147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0113 3.5175 1.1065 3.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0836 -98.0366 -91.4425 -7.7615 0.8693 3.6120

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