GENERAL INFO

Title: 000218770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O4S2
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: -1827.77884371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5619 0.6867 0.0302 5.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2329 -153.2357 -158.4403 12.7177 2.4296 3.0609

JOB |

Energies

Energy Value Units
SCF Done: -1827.77884777 Eh
Zero-point correction 0.359036 Eh
Thermal correction to Energy 0.385821 Eh
Thermal correction to Enthalpy 0.386765 Eh
Thermal correction to Gibbs Free Energy 0.295565 Eh
Sum of electronic and zero-point Energies -1827.419812 Eh
Sum of electronic and thermal Energies -1827.393027 Eh
Sum of electronic and thermal Enthalpies -1827.392083 Eh
Sum of electronic and thermal Free Energies -1827.483282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5599 0.7027 -0.0076 5.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1933 -153.1942 -158.5741 -12.1842 2.4342 -2.9033

Report data Creative Commons License
This HTML file Creative Commons License