GENERAL INFO

Title: 000106348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 2 S 1
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: -1239.07648160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0863 -2.7005 -5.4234 6.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7018 -119.1514 -131.4786 6.6141 -5.4336 -10.9293

JOB |

Energies

Energy Value Units
SCF Done: -1239.07648345 Eh
Zero-point correction 0.299470 Eh
Thermal correction to Energy 0.320182 Eh
Thermal correction to Enthalpy 0.321126 Eh
Thermal correction to Gibbs Free Energy 0.248171 Eh
Sum of electronic and zero-point Energies -1238.777014 Eh
Sum of electronic and thermal Energies -1238.756301 Eh
Sum of electronic and thermal Enthalpies -1238.755357 Eh
Sum of electronic and thermal Free Energies -1238.828312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6319 2.7932 -5.5315 6.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9764 -119.4569 -131.1283 5.4158 7.1742 8.6774

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