GENERAL INFO

Title: 000280401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176651
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: -1239.03498764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8721 2.1909 5.3388 5.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2281 -118.8792 -138.1016 5.1966 -6.3840 -8.7608

JOB |

Energies

Energy Value Units
SCF Done: -1239.03499034 Eh
Zero-point correction 0.298624 Eh
Thermal correction to Energy 0.319232 Eh
Thermal correction to Enthalpy 0.320176 Eh
Thermal correction to Gibbs Free Energy 0.247342 Eh
Sum of electronic and zero-point Energies -1238.736367 Eh
Sum of electronic and thermal Energies -1238.715759 Eh
Sum of electronic and thermal Enthalpies -1238.714814 Eh
Sum of electronic and thermal Free Energies -1238.787648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7491 2.7072 -5.1161 5.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7117 -120.2574 -135.3791 -4.8058 -7.0483 10.2173

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