GENERAL INFO

Title: 000004346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1718.61476759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9170 -0.1015 4.7074 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9758 -167.9739 -190.5020 -10.3927 17.3921 -13.7754

JOB |

Energies

Energy Value Units
SCF Done: -1718.61482646 Eh
Zero-point correction 0.443892 Eh
Thermal correction to Energy 0.475103 Eh
Thermal correction to Enthalpy 0.476047 Eh
Thermal correction to Gibbs Free Energy 0.374747 Eh
Sum of electronic and zero-point Energies -1718.170934 Eh
Sum of electronic and thermal Energies -1718.139723 Eh
Sum of electronic and thermal Enthalpies -1718.138779 Eh
Sum of electronic and thermal Free Energies -1718.240080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3815 0.4025 4.5762 4.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9729 -172.5572 -190.7482 -5.9548 14.6734 -11.7380

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