GENERAL INFO

Title: 000298056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO5S
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: -1636.57271701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1748 2.6331 3.1940 4.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1991 -117.5045 -120.5849 16.5593 -7.0651 4.0485

JOB |

Energies

Energy Value Units
SCF Done: -1636.57265577 Eh
Zero-point correction 0.183473 Eh
Thermal correction to Energy 0.200983 Eh
Thermal correction to Enthalpy 0.201927 Eh
Thermal correction to Gibbs Free Energy 0.135132 Eh
Sum of electronic and zero-point Energies -1636.389182 Eh
Sum of electronic and thermal Energies -1636.371673 Eh
Sum of electronic and thermal Enthalpies -1636.370729 Eh
Sum of electronic and thermal Free Energies -1636.437524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8864 -1.8179 -3.8733 4.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3953 -120.1300 -118.4602 -18.1374 3.2234 2.6390

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