GENERAL INFO

Title: 000121408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 4 S 2
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: -1998.59933185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1457 -7.6742 -4.9970 9.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6356 -136.9036 -135.7577 12.1053 -8.3642 -5.0729

JOB |

Energies

Energy Value Units
SCF Done: -1998.59925606 Eh
Zero-point correction 0.208795 Eh
Thermal correction to Energy 0.228515 Eh
Thermal correction to Enthalpy 0.229460 Eh
Thermal correction to Gibbs Free Energy 0.160429 Eh
Sum of electronic and zero-point Energies -1998.390461 Eh
Sum of electronic and thermal Energies -1998.370741 Eh
Sum of electronic and thermal Enthalpies -1998.369796 Eh
Sum of electronic and thermal Free Energies -1998.438827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5463 8.0710 -4.7052 9.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6326 -135.2773 -136.1301 14.5153 6.6372 4.1469

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