GENERAL INFO

Title: 000193653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 4 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: -948.911147212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8696 -0.3175 -1.1153 3.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7139 -65.8555 -78.8428 -0.1023 -9.7332 -6.3350

JOB |

Energies

Energy Value Units
SCF Done: -948.911129857 Eh
Zero-point correction 0.146927 Eh
Thermal correction to Energy 0.159876 Eh
Thermal correction to Enthalpy 0.160820 Eh
Thermal correction to Gibbs Free Energy 0.104973 Eh
Sum of electronic and zero-point Energies -948.764203 Eh
Sum of electronic and thermal Energies -948.751254 Eh
Sum of electronic and thermal Enthalpies -948.750310 Eh
Sum of electronic and thermal Free Energies -948.806157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8775 0.6092 -0.9639 3.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7040 -65.0629 -79.3424 4.9888 -7.9047 4.8664

Report data Creative Commons License
This HTML file Creative Commons License