GENERAL INFO

Title: 000097146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 4 O 6 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: -2241.94257069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8075 -0.6566 -8.7666 8.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4281 -201.7602 -194.1404 -23.1180 -16.1221 -15.9598

JOB |

Energies

Energy Value Units
SCF Done: -2241.94249661 Eh
Zero-point correction 0.445600 Eh
Thermal correction to Energy 0.479156 Eh
Thermal correction to Enthalpy 0.480101 Eh
Thermal correction to Gibbs Free Energy 0.376769 Eh
Sum of electronic and zero-point Energies -2241.496896 Eh
Sum of electronic and thermal Energies -2241.463340 Eh
Sum of electronic and thermal Enthalpies -2241.462396 Eh
Sum of electronic and thermal Free Energies -2241.565728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6775 8.4121 -0.1120 8.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8655 -202.6391 -196.1605 -13.2877 -18.6519 -19.2810

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