GENERAL INFO

Title: 000013841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 O 6 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: -1538.45714953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 7.7253 -0.9186 7.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7762 -108.2304 -116.0543 -0.0409 0.1217 -0.7198

JOB |

Energies

Energy Value Units
SCF Done: -1538.45714969 Eh
Zero-point correction 0.223444 Eh
Thermal correction to Energy 0.244186 Eh
Thermal correction to Enthalpy 0.245130 Eh
Thermal correction to Gibbs Free Energy 0.168655 Eh
Sum of electronic and zero-point Energies -1538.233705 Eh
Sum of electronic and thermal Energies -1538.212964 Eh
Sum of electronic and thermal Enthalpies -1538.212019 Eh
Sum of electronic and thermal Free Energies -1538.288494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 7.6717 1.2929 7.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7756 -107.3692 -116.0134 0.0352 0.0785 1.0362

Report data Creative Commons License
This HTML file Creative Commons License