GENERAL INFO

Title: 000131173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 O 2 S 4
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: -2226.84435433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0330 -0.3510 -1.2965 1.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3360 -144.8029 -138.3200 0.1028 -0.2959 9.8505

JOB |

Energies

Energy Value Units
SCF Done: -2226.84434011 Eh
Zero-point correction 0.294521 Eh
Thermal correction to Energy 0.314082 Eh
Thermal correction to Enthalpy 0.315026 Eh
Thermal correction to Gibbs Free Energy 0.245660 Eh
Sum of electronic and zero-point Energies -2226.549819 Eh
Sum of electronic and thermal Energies -2226.530259 Eh
Sum of electronic and thermal Enthalpies -2226.529314 Eh
Sum of electronic and thermal Free Energies -2226.598680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0153 1.1016 0.7688 1.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3420 -132.2557 -150.3206 -0.0400 0.0151 5.2421

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