GENERAL INFO

Title: 000292325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO4S
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: -1600.80199741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4354 -0.1090 4.2628 6.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0331 -128.9785 -117.3243 -21.3941 -6.6598 0.3227

JOB |

Energies

Energy Value Units
SCF Done: -1600.80207194 Eh
Zero-point correction 0.209119 Eh
Thermal correction to Energy 0.226766 Eh
Thermal correction to Enthalpy 0.227711 Eh
Thermal correction to Gibbs Free Energy 0.160565 Eh
Sum of electronic and zero-point Energies -1600.592953 Eh
Sum of electronic and thermal Energies -1600.575306 Eh
Sum of electronic and thermal Enthalpies -1600.574361 Eh
Sum of electronic and thermal Free Energies -1600.641507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6254 -0.6533 -4.0055 6.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9006 -125.8952 -118.1043 25.1620 3.6486 0.6577

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