GENERAL INFO

Title: 000275978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO2S
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: -1491.97396895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1373 1.8090 1.2158 2.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4795 -147.2958 -159.2312 -3.7808 -2.4403 4.2089

JOB |

Energies

Energy Value Units
SCF Done: -1491.97400451 Eh
Zero-point correction 0.398016 Eh
Thermal correction to Energy 0.422590 Eh
Thermal correction to Enthalpy 0.423534 Eh
Thermal correction to Gibbs Free Energy 0.342128 Eh
Sum of electronic and zero-point Energies -1491.575989 Eh
Sum of electronic and thermal Energies -1491.551414 Eh
Sum of electronic and thermal Enthalpies -1491.550470 Eh
Sum of electronic and thermal Free Energies -1491.631877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8178 -1.5223 0.6497 2.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3388 -145.7618 -160.5767 3.2062 1.1950 0.1196

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