GENERAL INFO

Title: 000198151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 O 1 P 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: -1657.09066838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2131 3.2738 -1.1930 4.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3375 -107.6707 -117.1977 -0.7340 17.4285 -0.7730

JOB |

Energies

Energy Value Units
SCF Done: -1657.09074001 Eh
Zero-point correction 0.242310 Eh
Thermal correction to Energy 0.261420 Eh
Thermal correction to Enthalpy 0.262365 Eh
Thermal correction to Gibbs Free Energy 0.192881 Eh
Sum of electronic and zero-point Energies -1656.848430 Eh
Sum of electronic and thermal Energies -1656.829320 Eh
Sum of electronic and thermal Enthalpies -1656.828375 Eh
Sum of electronic and thermal Free Energies -1656.897859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8088 -2.5238 2.7211 4.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7357 -111.6295 -109.7334 -16.8637 -6.1350 -4.5197

Report data Creative Commons License
This HTML file Creative Commons License