GENERAL INFO

Title: 000299047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO2S
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: -1418.27172363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0048 4.1182 2.0840 6.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2322 -158.9445 -153.4723 5.5419 -6.4330 -6.1786

JOB |

Energies

Energy Value Units
SCF Done: -1418.27185059 Eh
Zero-point correction 0.435667 Eh
Thermal correction to Energy 0.459925 Eh
Thermal correction to Enthalpy 0.460869 Eh
Thermal correction to Gibbs Free Energy 0.380724 Eh
Sum of electronic and zero-point Energies -1417.836183 Eh
Sum of electronic and thermal Energies -1417.811926 Eh
Sum of electronic and thermal Enthalpies -1417.810982 Eh
Sum of electronic and thermal Free Energies -1417.891126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9354 -3.5360 3.0595 6.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3826 -157.4325 -153.9123 3.7519 8.0814 6.2181

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