GENERAL INFO

Title: 000189769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 O 4 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: -1639.85313988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5864 4.3770 3.6003 6.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3393 -173.5413 -188.3156 3.8681 12.2287 -1.6167

JOB |

Energies

Energy Value Units
SCF Done: -1639.85300574 Eh
Zero-point correction 0.443752 Eh
Thermal correction to Energy 0.473248 Eh
Thermal correction to Enthalpy 0.474192 Eh
Thermal correction to Gibbs Free Energy 0.378060 Eh
Sum of electronic and zero-point Energies -1639.409254 Eh
Sum of electronic and thermal Energies -1639.379758 Eh
Sum of electronic and thermal Enthalpies -1639.378814 Eh
Sum of electronic and thermal Free Energies -1639.474946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9049 -5.5113 0.0206 6.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1723 -180.4369 -180.6373 -14.3274 -7.2045 -5.8215

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