GENERAL INFO

Title: 000180067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -1239.18192462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7005 2.8925 -0.9302 5.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7886 -85.5298 -95.8565 -6.1612 3.0778 4.3822

JOB |

Energies

Energy Value Units
SCF Done: -1239.18188941 Eh
Zero-point correction 0.224514 Eh
Thermal correction to Energy 0.237340 Eh
Thermal correction to Enthalpy 0.238284 Eh
Thermal correction to Gibbs Free Energy 0.184985 Eh
Sum of electronic and zero-point Energies -1238.957375 Eh
Sum of electronic and thermal Energies -1238.944549 Eh
Sum of electronic and thermal Enthalpies -1238.943605 Eh
Sum of electronic and thermal Free Energies -1238.996905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1094 0.8484 2.1232 5.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8928 -95.5222 -82.8912 -3.0731 -4.8267 -1.8545

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