GENERAL INFO

Title: 000039234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26430
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: -1397.16661460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3752 -0.6656 0.5334 1.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6683 -150.6090 -150.1303 -2.9010 -4.6638 -5.1693

JOB |

Energies

Energy Value Units
SCF Done: -1397.16656368 Eh
Zero-point correction 0.422242 Eh
Thermal correction to Energy 0.447093 Eh
Thermal correction to Enthalpy 0.448037 Eh
Thermal correction to Gibbs Free Energy 0.365141 Eh
Sum of electronic and zero-point Energies -1396.744322 Eh
Sum of electronic and thermal Energies -1396.719471 Eh
Sum of electronic and thermal Enthalpies -1396.718526 Eh
Sum of electronic and thermal Free Energies -1396.801422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5020 0.0554 0.5989 1.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7599 -154.0758 -148.9233 -2.2608 2.3950 6.1403

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