GENERAL INFO

Title: 000279678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO3S
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: -1375.49046811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9923 -4.5618 -2.2167 5.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9814 -145.9435 -137.8423 -5.7456 10.2112 -5.9639

JOB |

Energies

Energy Value Units
SCF Done: -1375.49031529 Eh
Zero-point correction 0.351098 Eh
Thermal correction to Energy 0.372381 Eh
Thermal correction to Enthalpy 0.373325 Eh
Thermal correction to Gibbs Free Energy 0.298997 Eh
Sum of electronic and zero-point Energies -1375.139217 Eh
Sum of electronic and thermal Energies -1375.117935 Eh
Sum of electronic and thermal Enthalpies -1375.116990 Eh
Sum of electronic and thermal Free Energies -1375.191318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2210 3.7377 3.5621 5.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0235 -143.4472 -141.1021 6.8533 -9.0118 -6.2333

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