GENERAL INFO

Title: 000252799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158891
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: -1418.10072991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2936 2.9288 -3.8096 5.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2761 -156.8202 -160.8332 0.7996 -11.3719 12.1308

JOB |

Energies

Energy Value Units
SCF Done: -1418.10082590 Eh
Zero-point correction 0.430156 Eh
Thermal correction to Energy 0.456103 Eh
Thermal correction to Enthalpy 0.457048 Eh
Thermal correction to Gibbs Free Energy 0.372290 Eh
Sum of electronic and zero-point Energies -1417.670670 Eh
Sum of electronic and thermal Energies -1417.644722 Eh
Sum of electronic and thermal Enthalpies -1417.643778 Eh
Sum of electronic and thermal Free Energies -1417.728536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3923 2.9373 -3.7161 5.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4146 -158.7645 -160.5639 2.0849 -10.1089 11.2119

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