GENERAL INFO

Title: 000068817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: -1545.34313777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3949 -1.6157 1.3511 2.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6382 -141.7419 -141.0517 -4.6799 1.9209 -14.4315

JOB |

Energies

Energy Value Units
SCF Done: -1545.34314014 Eh
Zero-point correction 0.397155 Eh
Thermal correction to Energy 0.426011 Eh
Thermal correction to Enthalpy 0.426955 Eh
Thermal correction to Gibbs Free Energy 0.332870 Eh
Sum of electronic and zero-point Energies -1544.945985 Eh
Sum of electronic and thermal Energies -1544.917129 Eh
Sum of electronic and thermal Enthalpies -1544.916185 Eh
Sum of electronic and thermal Free Energies -1545.010270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0539 -0.4186 0.4494 2.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9055 -174.4837 -152.6889 5.6229 -8.8433 -2.3791

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