GENERAL INFO

Title: 000233762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO2S
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: -1301.59253551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3601 -1.8831 1.6289 2.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9053 -133.1594 -143.9815 -5.0593 -0.9493 9.0994

JOB |

Energies

Energy Value Units
SCF Done: -1301.59252853 Eh
Zero-point correction 0.368111 Eh
Thermal correction to Energy 0.390960 Eh
Thermal correction to Enthalpy 0.391905 Eh
Thermal correction to Gibbs Free Energy 0.313956 Eh
Sum of electronic and zero-point Energies -1301.224417 Eh
Sum of electronic and thermal Energies -1301.201568 Eh
Sum of electronic and thermal Enthalpies -1301.200624 Eh
Sum of electronic and thermal Free Energies -1301.278573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4621 1.6131 -1.8210 2.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5486 -130.5436 -144.4519 6.0998 0.2685 7.5414

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