GENERAL INFO

Title: 000087838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 3 S 3
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: -1710.00762132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0791 1.1678 1.3567 6.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2196 -92.8506 -108.5551 -6.8012 -9.6725 -4.0809

JOB |

Energies

Energy Value Units
SCF Done: -1710.00763872 Eh
Zero-point correction 0.192898 Eh
Thermal correction to Energy 0.209887 Eh
Thermal correction to Enthalpy 0.210831 Eh
Thermal correction to Gibbs Free Energy 0.145910 Eh
Sum of electronic and zero-point Energies -1709.814740 Eh
Sum of electronic and thermal Energies -1709.797752 Eh
Sum of electronic and thermal Enthalpies -1709.796808 Eh
Sum of electronic and thermal Free Energies -1709.861729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1554 -0.0051 1.5089 6.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1668 -95.4742 -106.7875 3.3696 -12.1044 6.5440

Report data Creative Commons License
This HTML file Creative Commons License