GENERAL INFO

Title: 000283850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO4S
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: -1560.32969261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4261 2.4038 3.7226 4.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7217 -118.1909 -105.3908 -5.0342 -10.5840 9.6534

JOB |

Energies

Energy Value Units
SCF Done: -1560.32965066 Eh
Zero-point correction 0.160365 Eh
Thermal correction to Energy 0.175721 Eh
Thermal correction to Enthalpy 0.176665 Eh
Thermal correction to Gibbs Free Energy 0.115856 Eh
Sum of electronic and zero-point Energies -1560.169286 Eh
Sum of electronic and thermal Energies -1560.153929 Eh
Sum of electronic and thermal Enthalpies -1560.152985 Eh
Sum of electronic and thermal Free Energies -1560.213795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2031 0.2813 -4.4382 4.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3399 -123.1198 -104.7909 0.3727 12.4224 -1.7971

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