GENERAL INFO

Title: 000193536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 5 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: -1461.28818223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0007 1.9474 3.8570 4.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3904 -100.9528 -98.7231 0.3626 11.8664 -0.5050

JOB |

Energies

Energy Value Units
SCF Done: -1461.28815905 Eh
Zero-point correction 0.180006 Eh
Thermal correction to Energy 0.197154 Eh
Thermal correction to Enthalpy 0.198098 Eh
Thermal correction to Gibbs Free Energy 0.131389 Eh
Sum of electronic and zero-point Energies -1461.108153 Eh
Sum of electronic and thermal Energies -1461.091005 Eh
Sum of electronic and thermal Enthalpies -1461.090061 Eh
Sum of electronic and thermal Free Energies -1461.156770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8595 3.6244 1.7541 4.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2509 -98.4018 -101.2788 -9.2085 3.4137 -1.5956

Report data Creative Commons License
This HTML file Creative Commons License