GENERAL INFO

Title: 000280719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2S3
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: -1998.13296230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8896 4.5769 -0.9455 5.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1930 -128.6319 -151.5407 22.4642 -9.2117 11.0910

JOB |

Energies

Energy Value Units
SCF Done: -1998.13294868 Eh
Zero-point correction 0.317331 Eh
Thermal correction to Energy 0.340361 Eh
Thermal correction to Enthalpy 0.341305 Eh
Thermal correction to Gibbs Free Energy 0.260259 Eh
Sum of electronic and zero-point Energies -1997.815618 Eh
Sum of electronic and thermal Energies -1997.792588 Eh
Sum of electronic and thermal Enthalpies -1997.791644 Eh
Sum of electronic and thermal Free Energies -1997.872689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6006 4.6617 -1.0597 5.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7673 -131.0161 -151.5425 27.1226 -9.0518 9.5121

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