GENERAL INFO

Title: 000065612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 1 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: -1397.16437557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8824 -1.0295 0.7630 2.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5682 -130.7073 -161.3979 -3.4864 -1.4750 -1.0587

JOB |

Energies

Energy Value Units
SCF Done: -1397.16423613 Eh
Zero-point correction 0.425993 Eh
Thermal correction to Energy 0.448298 Eh
Thermal correction to Enthalpy 0.449242 Eh
Thermal correction to Gibbs Free Energy 0.374780 Eh
Sum of electronic and zero-point Energies -1396.738243 Eh
Sum of electronic and thermal Energies -1396.715938 Eh
Sum of electronic and thermal Enthalpies -1396.714994 Eh
Sum of electronic and thermal Free Energies -1396.789456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6031 1.4045 -0.8016 2.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5228 -130.8768 -161.2688 -3.2391 1.7615 -1.7861

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