GENERAL INFO

Title: 000100205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 2 O 5 S 1
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: -1237.31540068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0003 0.3413 1.8513 4.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8342 -107.1111 -115.4243 -3.2825 5.6735 12.1475

JOB |

Energies

Energy Value Units
SCF Done: -1237.31549865 Eh
Zero-point correction 0.300301 Eh
Thermal correction to Energy 0.320515 Eh
Thermal correction to Enthalpy 0.321459 Eh
Thermal correction to Gibbs Free Energy 0.249032 Eh
Sum of electronic and zero-point Energies -1237.015198 Eh
Sum of electronic and thermal Energies -1236.994984 Eh
Sum of electronic and thermal Enthalpies -1236.994040 Eh
Sum of electronic and thermal Free Energies -1237.066467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0436 0.1799 -1.7794 4.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0637 -113.1744 -109.1379 4.2333 -6.2112 12.5753

Report data Creative Commons License
This HTML file Creative Commons License