GENERAL INFO

Title: 000264927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O2S
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: -1239.27439702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2625 -2.7451 -1.4215 3.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3876 -132.5934 -126.6995 -7.6438 -4.6721 -4.0061

JOB |

Energies

Energy Value Units
SCF Done: -1239.27438318 Eh
Zero-point correction 0.303410 Eh
Thermal correction to Energy 0.323343 Eh
Thermal correction to Enthalpy 0.324287 Eh
Thermal correction to Gibbs Free Energy 0.252119 Eh
Sum of electronic and zero-point Energies -1238.970973 Eh
Sum of electronic and thermal Energies -1238.951041 Eh
Sum of electronic and thermal Enthalpies -1238.950096 Eh
Sum of electronic and thermal Free Energies -1239.022264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1478 -2.7868 1.5151 3.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9153 -133.0046 -126.9718 4.8235 -4.6852 4.5286

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