GENERAL INFO

Title: 000298393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO2S
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: -1415.84262889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8795 1.2050 -1.7916 2.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8753 -146.1790 -149.4453 -4.1843 -4.5436 -4.8008

JOB |

Energies

Energy Value Units
SCF Done: -1415.84262072 Eh
Zero-point correction 0.391079 Eh
Thermal correction to Energy 0.413431 Eh
Thermal correction to Enthalpy 0.414375 Eh
Thermal correction to Gibbs Free Energy 0.336519 Eh
Sum of electronic and zero-point Energies -1415.451542 Eh
Sum of electronic and thermal Energies -1415.429190 Eh
Sum of electronic and thermal Enthalpies -1415.428245 Eh
Sum of electronic and thermal Free Energies -1415.506102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1636 1.3910 -1.4662 2.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2091 -145.5599 -151.9703 -4.7030 -4.8629 -4.6357

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