GENERAL INFO

Title: 000186194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 8 S 2
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: -2284.02292546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3901 0.7567 -0.0021 0.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0485 -212.5478 -222.7980 19.1926 -43.8476 -26.1738

JOB |

Energies

Energy Value Units
SCF Done: -2284.02297033 Eh
Zero-point correction 0.462328 Eh
Thermal correction to Energy 0.497638 Eh
Thermal correction to Enthalpy 0.498582 Eh
Thermal correction to Gibbs Free Energy 0.390117 Eh
Sum of electronic and zero-point Energies -2283.560642 Eh
Sum of electronic and thermal Energies -2283.525332 Eh
Sum of electronic and thermal Enthalpies -2283.524388 Eh
Sum of electronic and thermal Free Energies -2283.632854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0522 0.0105 -0.8494 0.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6134 -191.2565 -223.3419 -54.7069 -0.3362 0.1055

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