GENERAL INFO

Title: 000253367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO3S
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: -990.346807962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6666 -0.5289 -2.0027 3.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0752 -96.7797 -84.8189 -13.4840 3.9450 1.4178

JOB |

Energies

Energy Value Units
SCF Done: -990.346758767 Eh
Zero-point correction 0.206506 Eh
Thermal correction to Energy 0.220908 Eh
Thermal correction to Enthalpy 0.221853 Eh
Thermal correction to Gibbs Free Energy 0.160892 Eh
Sum of electronic and zero-point Energies -990.140253 Eh
Sum of electronic and thermal Energies -990.125850 Eh
Sum of electronic and thermal Enthalpies -990.124906 Eh
Sum of electronic and thermal Free Energies -990.185867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6800 -0.4083 -2.0129 3.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8925 -98.1628 -84.8070 -13.9545 2.8357 0.0342

Report data Creative Commons License
This HTML file Creative Commons License