GENERAL INFO

Title: 000072940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 5 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: -1606.83503857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7276 -2.4810 -1.8970 8.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2735 -173.2697 -167.1684 30.4345 17.1550 -3.7488

JOB |

Energies

Energy Value Units
SCF Done: -1606.83501353 Eh
Zero-point correction 0.463329 Eh
Thermal correction to Energy 0.490410 Eh
Thermal correction to Enthalpy 0.491354 Eh
Thermal correction to Gibbs Free Energy 0.406329 Eh
Sum of electronic and zero-point Energies -1606.371685 Eh
Sum of electronic and thermal Energies -1606.344604 Eh
Sum of electronic and thermal Enthalpies -1606.343660 Eh
Sum of electronic and thermal Free Energies -1606.428684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7386 -2.7210 1.4751 8.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8839 -174.3447 -165.8304 -31.0861 13.4829 2.4390

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