GENERAL INFO

Title: 000065789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 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: -1698.99921563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8272 5.1481 5.4767 7.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7565 -190.3794 -185.9039 12.6601 26.7370 -3.7133

JOB |

Energies

Energy Value Units
SCF Done: -1698.99919268 Eh
Zero-point correction 0.470788 Eh
Thermal correction to Energy 0.502663 Eh
Thermal correction to Enthalpy 0.503607 Eh
Thermal correction to Gibbs Free Energy 0.405994 Eh
Sum of electronic and zero-point Energies -1698.528404 Eh
Sum of electronic and thermal Energies -1698.496529 Eh
Sum of electronic and thermal Enthalpies -1698.495585 Eh
Sum of electronic and thermal Free Energies -1698.593198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5150 7.3387 1.7438 7.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1000 -176.6085 -184.7311 -31.5957 1.4111 0.8060

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