GENERAL INFO

Title: 000096519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64234
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: -1237.14342015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6371 2.4992 0.6255 5.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5317 -112.7759 -106.4128 9.1384 3.0091 0.1866

JOB |

Energies

Energy Value Units
SCF Done: -1237.14341997 Eh
Zero-point correction 0.216379 Eh
Thermal correction to Energy 0.233426 Eh
Thermal correction to Enthalpy 0.234370 Eh
Thermal correction to Gibbs Free Energy 0.168320 Eh
Sum of electronic and zero-point Energies -1236.927041 Eh
Sum of electronic and thermal Energies -1236.909994 Eh
Sum of electronic and thermal Enthalpies -1236.909050 Eh
Sum of electronic and thermal Free Energies -1236.975100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7800 2.2004 0.6702 5.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1318 -113.4988 -106.4200 10.0248 3.1761 0.0069

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