GENERAL INFO

Title: 000225332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O2S2
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: -1330.34129301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4070 1.5775 3.6113 5.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0450 -108.8315 -94.2625 -4.5102 6.2525 -2.6515

JOB |

Energies

Energy Value Units
SCF Done: -1330.34121227 Eh
Zero-point correction 0.215486 Eh
Thermal correction to Energy 0.230800 Eh
Thermal correction to Enthalpy 0.231745 Eh
Thermal correction to Gibbs Free Energy 0.170925 Eh
Sum of electronic and zero-point Energies -1330.125726 Eh
Sum of electronic and thermal Energies -1330.110412 Eh
Sum of electronic and thermal Enthalpies -1330.109468 Eh
Sum of electronic and thermal Free Energies -1330.170288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5716 -1.7663 -3.3558 5.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5384 -108.6912 -95.9359 0.9434 -5.4052 -2.3281

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