GENERAL INFO

Title: 000134290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 5 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: -2057.73605693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6682 -2.1396 -2.1335 5.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8516 -183.9226 -187.8597 1.7092 9.1768 1.7986

JOB |

Energies

Energy Value Units
SCF Done: -2057.73597604 Eh
Zero-point correction 0.434957 Eh
Thermal correction to Energy 0.465132 Eh
Thermal correction to Enthalpy 0.466076 Eh
Thermal correction to Gibbs Free Energy 0.367055 Eh
Sum of electronic and zero-point Energies -2057.301019 Eh
Sum of electronic and thermal Energies -2057.270844 Eh
Sum of electronic and thermal Enthalpies -2057.269900 Eh
Sum of electronic and thermal Free Energies -2057.368921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8001 -2.4458 -1.3773 5.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5198 -184.3076 -188.7692 0.2686 6.9614 -0.3080

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