GENERAL INFO

Title: 000189838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -1196.81943497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0771 6.0000 1.6903 8.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4315 -105.2087 -115.8060 -5.1302 -3.9182 -9.6884

JOB |

Energies

Energy Value Units
SCF Done: -1196.81933773 Eh
Zero-point correction 0.236873 Eh
Thermal correction to Energy 0.254650 Eh
Thermal correction to Enthalpy 0.255594 Eh
Thermal correction to Gibbs Free Energy 0.188944 Eh
Sum of electronic and zero-point Energies -1196.582465 Eh
Sum of electronic and thermal Energies -1196.564687 Eh
Sum of electronic and thermal Enthalpies -1196.563743 Eh
Sum of electronic and thermal Free Energies -1196.630394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8037 -6.9957 1.1066 8.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1572 -120.6493 -104.9334 2.7464 -1.4533 -9.4423

Report data Creative Commons License
This HTML file Creative Commons License