GENERAL INFO

Title: 000295598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO4S2
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: -1771.43563878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5536 4.5621 -2.6967 5.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2203 -135.6977 -154.6770 -16.9119 11.1450 4.9442

JOB |

Energies

Energy Value Units
SCF Done: -1771.43551082 Eh
Zero-point correction 0.322340 Eh
Thermal correction to Energy 0.345271 Eh
Thermal correction to Enthalpy 0.346215 Eh
Thermal correction to Gibbs Free Energy 0.268245 Eh
Sum of electronic and zero-point Energies -1771.113171 Eh
Sum of electronic and thermal Energies -1771.090240 Eh
Sum of electronic and thermal Enthalpies -1771.089296 Eh
Sum of electronic and thermal Free Energies -1771.167266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6738 5.0043 -1.6289 5.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8711 -136.1246 -153.7674 -16.5883 5.0891 9.2328

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