GENERAL INFO

Title: 000106397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 3 O 2
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: -1162.00481615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2481 -2.5120 1.4516 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5155 -101.5526 -96.8869 -3.5510 0.3389 1.7537

JOB |

Energies

Energy Value Units
SCF Done: -1162.00479724 Eh
Zero-point correction 0.210012 Eh
Thermal correction to Energy 0.226599 Eh
Thermal correction to Enthalpy 0.227543 Eh
Thermal correction to Gibbs Free Energy 0.162752 Eh
Sum of electronic and zero-point Energies -1161.794785 Eh
Sum of electronic and thermal Energies -1161.778198 Eh
Sum of electronic and thermal Enthalpies -1161.777254 Eh
Sum of electronic and thermal Free Energies -1161.842045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5595 -2.6934 0.5377 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7415 -101.6965 -95.9985 -3.4240 -0.6628 0.1948

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