GENERAL INFO

Title: 000186159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 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: -1179.90266586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0830 -1.9513 3.8286 4.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0043 -103.6507 -107.0296 8.1012 -5.5766 -0.2809

JOB |

Energies

Energy Value Units
SCF Done: -1179.90272713 Eh
Zero-point correction 0.240070 Eh
Thermal correction to Energy 0.258983 Eh
Thermal correction to Enthalpy 0.259927 Eh
Thermal correction to Gibbs Free Energy 0.189900 Eh
Sum of electronic and zero-point Energies -1179.662657 Eh
Sum of electronic and thermal Energies -1179.643744 Eh
Sum of electronic and thermal Enthalpies -1179.642800 Eh
Sum of electronic and thermal Free Energies -1179.712827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 0.7796 -4.2231 4.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3123 -102.7676 -106.0464 -7.1740 8.0313 -2.1569

Report data Creative Commons License
This HTML file Creative Commons License