GENERAL INFO

Title: 000218157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O3S2
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: -1562.34876670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1281 1.2854 -2.1947 5.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0819 -131.7938 -119.5759 -5.6429 4.7075 -1.5127

JOB |

Energies

Energy Value Units
SCF Done: -1562.34884502 Eh
Zero-point correction 0.328104 Eh
Thermal correction to Energy 0.349605 Eh
Thermal correction to Enthalpy 0.350549 Eh
Thermal correction to Gibbs Free Energy 0.275739 Eh
Sum of electronic and zero-point Energies -1562.020741 Eh
Sum of electronic and thermal Energies -1561.999240 Eh
Sum of electronic and thermal Enthalpies -1561.998296 Eh
Sum of electronic and thermal Free Energies -1562.073106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1920 -0.1280 2.4064 5.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9624 -130.6736 -119.9005 2.6170 -4.5491 3.3560

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