GENERAL INFO

Title: 000211152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14ClN2O4PS
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: -1959.89778222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9544 1.7554 3.1106 4.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1094 -128.3304 -136.8814 8.3721 -7.8018 1.7308

JOB |

Energies

Energy Value Units
SCF Done: -1959.89766905 Eh
Zero-point correction 0.231228 Eh
Thermal correction to Energy 0.251852 Eh
Thermal correction to Enthalpy 0.252796 Eh
Thermal correction to Gibbs Free Energy 0.177748 Eh
Sum of electronic and zero-point Energies -1959.666441 Eh
Sum of electronic and thermal Energies -1959.645817 Eh
Sum of electronic and thermal Enthalpies -1959.644873 Eh
Sum of electronic and thermal Free Energies -1959.719921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0908 1.3322 -3.2286 4.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0716 -125.5573 -134.7276 -13.8547 -8.0673 -1.4737

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