GENERAL INFO

Title: 000230692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO3S
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: -1677.91614469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7781 -1.8563 -4.5792 5.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6581 -127.2315 -128.0224 11.2007 8.7816 -5.0923

JOB |

Energies

Energy Value Units
SCF Done: -1677.91615121 Eh
Zero-point correction 0.228493 Eh
Thermal correction to Energy 0.247910 Eh
Thermal correction to Enthalpy 0.248854 Eh
Thermal correction to Gibbs Free Energy 0.179126 Eh
Sum of electronic and zero-point Energies -1677.687658 Eh
Sum of electronic and thermal Energies -1677.668241 Eh
Sum of electronic and thermal Enthalpies -1677.667297 Eh
Sum of electronic and thermal Free Energies -1677.737025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6247 1.3156 -4.8173 5.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9515 -125.7855 -129.5044 10.9119 -9.6968 5.8112

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