GENERAL INFO

Title: 000002282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 7 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: -1903.37293573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7240 0.1166 -3.5779 3.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4922 -184.4983 -194.0072 -11.8085 -2.3436 -8.3824

JOB |

Energies

Energy Value Units
SCF Done: -1903.37290333 Eh
Zero-point correction 0.461282 Eh
Thermal correction to Energy 0.494733 Eh
Thermal correction to Enthalpy 0.495678 Eh
Thermal correction to Gibbs Free Energy 0.391660 Eh
Sum of electronic and zero-point Energies -1902.911621 Eh
Sum of electronic and thermal Energies -1902.878170 Eh
Sum of electronic and thermal Enthalpies -1902.877226 Eh
Sum of electronic and thermal Free Energies -1902.981243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5454 1.7580 3.1556 3.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9970 -190.5472 -184.3961 10.6418 -1.3272 -9.3404

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