GENERAL INFO

Title: 000229598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18ClNO3S
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: -1491.15976812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5282 0.0530 -2.5126 3.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6289 -114.9040 -107.8619 -3.1145 -4.0193 -3.7354

JOB |

Energies

Energy Value Units
SCF Done: -1491.15979106 Eh
Zero-point correction 0.267325 Eh
Thermal correction to Energy 0.284955 Eh
Thermal correction to Enthalpy 0.285899 Eh
Thermal correction to Gibbs Free Energy 0.221457 Eh
Sum of electronic and zero-point Energies -1490.892466 Eh
Sum of electronic and thermal Energies -1490.874836 Eh
Sum of electronic and thermal Enthalpies -1490.873892 Eh
Sum of electronic and thermal Free Energies -1490.938334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7146 -0.1079 -2.3094 3.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3102 -114.6755 -107.7221 -4.8033 5.2196 2.6612

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