GENERAL INFO

Title: 000081296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2 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: -1507.02621571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4581 3.6706 1.3679 4.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3229 -119.6703 -114.7017 -2.6438 14.8832 6.0796

JOB |

Energies

Energy Value Units
SCF Done: -1507.02616873 Eh
Zero-point correction 0.296340 Eh
Thermal correction to Energy 0.318126 Eh
Thermal correction to Enthalpy 0.319071 Eh
Thermal correction to Gibbs Free Energy 0.240124 Eh
Sum of electronic and zero-point Energies -1506.729829 Eh
Sum of electronic and thermal Energies -1506.708042 Eh
Sum of electronic and thermal Enthalpies -1506.707098 Eh
Sum of electronic and thermal Free Energies -1506.786044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4280 -3.5780 -1.6404 4.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7283 -118.3965 -112.9085 2.4238 -14.4670 5.0641

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