GENERAL INFO

Title: 000067110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 3 O 3
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: -1237.12192676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7607 -2.9646 -2.2900 4.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4268 -110.2875 -99.9166 -6.0697 1.6171 1.8860

JOB |

Energies

Energy Value Units
SCF Done: -1237.12193416 Eh
Zero-point correction 0.213578 Eh
Thermal correction to Energy 0.231403 Eh
Thermal correction to Enthalpy 0.232347 Eh
Thermal correction to Gibbs Free Energy 0.164324 Eh
Sum of electronic and zero-point Energies -1236.908356 Eh
Sum of electronic and thermal Energies -1236.890532 Eh
Sum of electronic and thermal Enthalpies -1236.889587 Eh
Sum of electronic and thermal Free Energies -1236.957610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4427 2.9361 1.0860 4.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9670 -109.8509 -100.8807 6.5045 -1.5459 3.8636

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