GENERAL INFO

Title: 000072555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 4 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: -1981.41440984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8374 -1.9521 4.5062 8.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8051 -164.0680 -193.5652 17.0230 -18.3642 8.6600

JOB |

Energies

Energy Value Units
SCF Done: -1981.41435141 Eh
Zero-point correction 0.408861 Eh
Thermal correction to Energy 0.437117 Eh
Thermal correction to Enthalpy 0.438061 Eh
Thermal correction to Gibbs Free Energy 0.348845 Eh
Sum of electronic and zero-point Energies -1981.005490 Eh
Sum of electronic and thermal Energies -1980.977235 Eh
Sum of electronic and thermal Enthalpies -1980.976290 Eh
Sum of electronic and thermal Free Energies -1981.065506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1145 5.4319 1.9891 8.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5063 -188.9010 -176.8567 22.9939 3.4400 -12.8409

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