GENERAL INFO

Title: 000200722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 3 N 1 O 2 P 1 S 1
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: -2673.11040131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3368 -0.1447 3.0258 3.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5235 -131.8072 -136.1262 1.9509 0.5432 9.8583

JOB |

Energies

Energy Value Units
SCF Done: -2673.11041082 Eh
Zero-point correction 0.189646 Eh
Thermal correction to Energy 0.210172 Eh
Thermal correction to Enthalpy 0.211117 Eh
Thermal correction to Gibbs Free Energy 0.135194 Eh
Sum of electronic and zero-point Energies -2672.920765 Eh
Sum of electronic and thermal Energies -2672.900238 Eh
Sum of electronic and thermal Enthalpies -2672.899294 Eh
Sum of electronic and thermal Free Energies -2672.975217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9340 2.4544 -0.0028 3.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7048 -137.6477 -128.7521 1.1755 0.1184 8.2604

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