GENERAL INFO

Title: 000218772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129319
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: -1827.78500881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7529 -2.0211 -0.0253 6.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5235 -153.3296 -158.6810 10.1964 0.9334 4.3132

JOB |

Energies

Energy Value Units
SCF Done: -1827.78501442 Eh
Zero-point correction 0.358424 Eh
Thermal correction to Energy 0.385519 Eh
Thermal correction to Enthalpy 0.386463 Eh
Thermal correction to Gibbs Free Energy 0.294840 Eh
Sum of electronic and zero-point Energies -1827.426590 Eh
Sum of electronic and thermal Energies -1827.399496 Eh
Sum of electronic and thermal Enthalpies -1827.398552 Eh
Sum of electronic and thermal Free Energies -1827.490175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7377 -2.0633 -0.0373 6.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1395 -153.7388 -158.6104 8.5157 1.1808 4.2852

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