GENERAL INFO

Title: 000208573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 1 S 2
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: -1430.67324220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8099 4.3906 2.4837 5.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2883 -116.5395 -117.6279 8.8073 -0.2686 -5.6805

JOB |

Energies

Energy Value Units
SCF Done: -1430.67324937 Eh
Zero-point correction 0.270563 Eh
Thermal correction to Energy 0.289907 Eh
Thermal correction to Enthalpy 0.290851 Eh
Thermal correction to Gibbs Free Energy 0.219299 Eh
Sum of electronic and zero-point Energies -1430.402687 Eh
Sum of electronic and thermal Energies -1430.383343 Eh
Sum of electronic and thermal Enthalpies -1430.382399 Eh
Sum of electronic and thermal Free Energies -1430.453950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2500 -4.4041 2.0655 5.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1187 -117.4354 -115.1855 6.0299 1.5195 3.7015

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