GENERAL INFO

Title: 000285105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O2
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: -1160.78156725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4185 1.7476 0.3515 8.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6309 -103.2439 -99.8115 14.6888 2.7738 1.4597

JOB |

Energies

Energy Value Units
SCF Done: -1160.78158533 Eh
Zero-point correction 0.189878 Eh
Thermal correction to Energy 0.204783 Eh
Thermal correction to Enthalpy 0.205727 Eh
Thermal correction to Gibbs Free Energy 0.146821 Eh
Sum of electronic and zero-point Energies -1160.591707 Eh
Sum of electronic and thermal Energies -1160.576803 Eh
Sum of electronic and thermal Enthalpies -1160.575858 Eh
Sum of electronic and thermal Free Energies -1160.634764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5675 0.7787 -0.1933 8.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0853 -106.4910 -99.8997 -14.9468 3.3735 -0.8970

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