GENERAL INFO

Title: 000050105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 3 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: -1182.90103814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1888 1.3577 -5.6348 5.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6618 -113.4366 -117.6254 -8.7582 11.9896 4.4278

JOB |

Energies

Energy Value Units
SCF Done: -1182.90102514 Eh
Zero-point correction 0.277733 Eh
Thermal correction to Energy 0.297257 Eh
Thermal correction to Enthalpy 0.298201 Eh
Thermal correction to Gibbs Free Energy 0.228780 Eh
Sum of electronic and zero-point Energies -1182.623292 Eh
Sum of electronic and thermal Energies -1182.603768 Eh
Sum of electronic and thermal Enthalpies -1182.602824 Eh
Sum of electronic and thermal Free Energies -1182.672245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4245 4.3392 3.7603 5.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8808 -117.2553 -112.3630 13.2576 5.6764 -2.4184

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