GENERAL INFO

Title: 000179118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 6 S 1
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: -1736.05402403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9385 0.3670 1.8460 5.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9805 -171.5438 -182.3407 -24.3194 -5.3767 -5.5833

JOB |

Energies

Energy Value Units
SCF Done: -1736.05396057 Eh
Zero-point correction 0.453472 Eh
Thermal correction to Energy 0.485530 Eh
Thermal correction to Enthalpy 0.486474 Eh
Thermal correction to Gibbs Free Energy 0.385847 Eh
Sum of electronic and zero-point Energies -1735.600489 Eh
Sum of electronic and thermal Energies -1735.568431 Eh
Sum of electronic and thermal Enthalpies -1735.567486 Eh
Sum of electronic and thermal Free Energies -1735.668113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5163 0.7412 2.6425 5.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4622 -172.6035 -179.8532 -26.2262 -1.6745 -1.9747

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