GENERAL INFO

Title: 000175419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -986.958908375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0401 1.9040 -0.2695 6.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6290 -74.1603 -75.4543 7.5497 -6.1696 -1.8427

JOB |

Energies

Energy Value Units
SCF Done: -986.958899932 Eh
Zero-point correction 0.163990 Eh
Thermal correction to Energy 0.179308 Eh
Thermal correction to Enthalpy 0.180252 Eh
Thermal correction to Gibbs Free Energy 0.118686 Eh
Sum of electronic and zero-point Energies -986.794909 Eh
Sum of electronic and thermal Energies -986.779592 Eh
Sum of electronic and thermal Enthalpies -986.778648 Eh
Sum of electronic and thermal Free Energies -986.840214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0647 1.8133 -0.3346 6.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1535 -73.9979 -75.3911 6.7223 -6.0797 -1.9844

Report data Creative Commons License
This HTML file Creative Commons License