GENERAL INFO

Title: 000088176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 1 O 5 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: -1995.61544659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2285 3.1615 -0.2159 8.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4270 -122.5731 -147.6089 -11.5770 -1.3253 3.2079

JOB |

Energies

Energy Value Units
SCF Done: -1995.61539580 Eh
Zero-point correction 0.262915 Eh
Thermal correction to Energy 0.286783 Eh
Thermal correction to Enthalpy 0.287727 Eh
Thermal correction to Gibbs Free Energy 0.206742 Eh
Sum of electronic and zero-point Energies -1995.352480 Eh
Sum of electronic and thermal Energies -1995.328613 Eh
Sum of electronic and thermal Enthalpies -1995.327669 Eh
Sum of electronic and thermal Free Energies -1995.408654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3228 2.8404 -0.6537 8.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8830 -122.3080 -147.4332 11.4716 -0.5939 -3.7129

Report data Creative Commons License
This HTML file Creative Commons License