GENERAL INFO

Title: 000080205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 1 O 4 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: -1996.71792070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9201 -0.9848 1.9110 5.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4142 -138.7256 -155.9644 -14.6935 -8.0079 1.4423

JOB |

Energies

Energy Value Units
SCF Done: -1996.71783039 Eh
Zero-point correction 0.274287 Eh
Thermal correction to Energy 0.297642 Eh
Thermal correction to Enthalpy 0.298587 Eh
Thermal correction to Gibbs Free Energy 0.217757 Eh
Sum of electronic and zero-point Energies -1996.443543 Eh
Sum of electronic and thermal Energies -1996.420188 Eh
Sum of electronic and thermal Enthalpies -1996.419244 Eh
Sum of electronic and thermal Free Energies -1996.500074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1248 0.3707 -1.5597 5.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9730 -141.7212 -154.2246 13.2211 8.3510 0.9126

Report data Creative Commons License
This HTML file Creative Commons License