GENERAL INFO

Title: 000271112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO2S
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: -1602.80159393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7655 -0.1777 -4.9184 6.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1187 -112.9940 -126.1366 -0.9730 -6.1942 0.8111

JOB |

Energies

Energy Value Units
SCF Done: -1602.80157978 Eh
Zero-point correction 0.226273 Eh
Thermal correction to Energy 0.244100 Eh
Thermal correction to Enthalpy 0.245044 Eh
Thermal correction to Gibbs Free Energy 0.174182 Eh
Sum of electronic and zero-point Energies -1602.575306 Eh
Sum of electronic and thermal Energies -1602.557480 Eh
Sum of electronic and thermal Enthalpies -1602.556536 Eh
Sum of electronic and thermal Free Energies -1602.627398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5987 4.5235 2.2305 6.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8472 -122.1825 -116.5678 9.2523 3.7879 -5.7995

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