GENERAL INFO

Title: 000278332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClN2OS2
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: -1714.64864598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3549 0.1953 0.6313 1.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1700 -108.2480 -100.7565 3.7665 -4.9145 2.9266

JOB |

Energies

Energy Value Units
SCF Done: -1714.64864617 Eh
Zero-point correction 0.203292 Eh
Thermal correction to Energy 0.217127 Eh
Thermal correction to Enthalpy 0.218071 Eh
Thermal correction to Gibbs Free Energy 0.160500 Eh
Sum of electronic and zero-point Energies -1714.445354 Eh
Sum of electronic and thermal Energies -1714.431519 Eh
Sum of electronic and thermal Enthalpies -1714.430575 Eh
Sum of electronic and thermal Free Energies -1714.488146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3498 0.0444 0.6698 1.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5650 -108.9756 -99.5050 5.2608 3.7642 -0.1928

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