GENERAL INFO

Title: 000117838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 8 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: -1840.97913974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3090 3.8151 -4.6971 15.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5794 -122.3819 -139.1773 -1.6486 -13.6260 -0.5378

JOB |

Energies

Energy Value Units
SCF Done: -1840.97913757 Eh
Zero-point correction 0.254074 Eh
Thermal correction to Energy 0.277888 Eh
Thermal correction to Enthalpy 0.278833 Eh
Thermal correction to Gibbs Free Energy 0.199850 Eh
Sum of electronic and zero-point Energies -1840.725064 Eh
Sum of electronic and thermal Energies -1840.701249 Eh
Sum of electronic and thermal Enthalpies -1840.700305 Eh
Sum of electronic and thermal Free Energies -1840.779287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4385 3.8515 4.2492 15.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4292 -122.3054 -139.3394 2.7161 -13.5520 -0.0740

Report data Creative Commons License
This HTML file Creative Commons License