GENERAL INFO

Title: 000206594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN3O2
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: -1161.98808096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9081 4.5013 -2.6708 5.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5088 -113.8676 -95.9894 4.5609 1.0187 -0.0789

JOB |

Energies

Energy Value Units
SCF Done: -1161.98811914 Eh
Zero-point correction 0.212677 Eh
Thermal correction to Energy 0.228399 Eh
Thermal correction to Enthalpy 0.229343 Eh
Thermal correction to Gibbs Free Energy 0.167421 Eh
Sum of electronic and zero-point Energies -1161.775442 Eh
Sum of electronic and thermal Energies -1161.759720 Eh
Sum of electronic and thermal Enthalpies -1161.758776 Eh
Sum of electronic and thermal Free Energies -1161.820698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8045 4.3841 2.9608 5.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9768 -116.3336 -96.2007 -5.3933 0.2595 -2.0551

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