GENERAL INFO

Title: 000177228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 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: -844.557276809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1587 -0.0192 -0.1790 2.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1068 -79.5596 -81.2915 0.6225 1.3419 -2.5500

JOB |

Energies

Energy Value Units
SCF Done: -844.557285869 Eh
Zero-point correction 0.273917 Eh
Thermal correction to Energy 0.286091 Eh
Thermal correction to Enthalpy 0.287035 Eh
Thermal correction to Gibbs Free Energy 0.235758 Eh
Sum of electronic and zero-point Energies -844.283369 Eh
Sum of electronic and thermal Energies -844.271195 Eh
Sum of electronic and thermal Enthalpies -844.270251 Eh
Sum of electronic and thermal Free Energies -844.321527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1520 -0.2446 0.0464 2.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4566 -79.2451 -81.8924 0.9113 2.2913 2.1658

Report data Creative Commons License
This HTML file Creative Commons License