GENERAL INFO

Title: 000284386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO7S3
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: -2163.67738729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1644 -0.3059 -1.5305 2.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5664 -126.2696 -148.8669 9.6789 -9.1297 -8.7438

JOB |

Energies

Energy Value Units
SCF Done: -2163.67726381 Eh
Zero-point correction 0.244641 Eh
Thermal correction to Energy 0.270456 Eh
Thermal correction to Enthalpy 0.271400 Eh
Thermal correction to Gibbs Free Energy 0.189370 Eh
Sum of electronic and zero-point Energies -2163.432623 Eh
Sum of electronic and thermal Energies -2163.406808 Eh
Sum of electronic and thermal Enthalpies -2163.405864 Eh
Sum of electronic and thermal Free Energies -2163.487894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5730 -0.0297 0.7064 2.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0446 -132.8380 -140.5499 -10.2655 -5.8216 13.0780

Report data Creative Commons License
This HTML file Creative Commons License