GENERAL INFO

Title: 000071868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 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: -1681.77791480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9646 4.9952 11.4305 16.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9029 -169.2258 -188.0384 -22.7144 -58.8037 -11.6771

JOB |

Energies

Energy Value Units
SCF Done: -1681.77791423 Eh
Zero-point correction 0.468886 Eh
Thermal correction to Energy 0.496769 Eh
Thermal correction to Enthalpy 0.497714 Eh
Thermal correction to Gibbs Free Energy 0.408313 Eh
Sum of electronic and zero-point Energies -1681.309028 Eh
Sum of electronic and thermal Energies -1681.281145 Eh
Sum of electronic and thermal Enthalpies -1681.280201 Eh
Sum of electronic and thermal Free Energies -1681.369601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2989 -4.6983 10.1243 16.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1481 -170.3652 -169.4716 -23.3960 47.3615 9.1329

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