GENERAL INFO

Title: 000065963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 3 S 2
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: -1388.32757158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1793 1.4135 -1.9288 2.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3862 -106.5322 -104.9970 -0.6392 8.0602 -1.9316

JOB |

Energies

Energy Value Units
SCF Done: -1388.32758470 Eh
Zero-point correction 0.207718 Eh
Thermal correction to Energy 0.223069 Eh
Thermal correction to Enthalpy 0.224013 Eh
Thermal correction to Gibbs Free Energy 0.165759 Eh
Sum of electronic and zero-point Energies -1388.119867 Eh
Sum of electronic and thermal Energies -1388.104516 Eh
Sum of electronic and thermal Enthalpies -1388.103572 Eh
Sum of electronic and thermal Free Energies -1388.161826 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1758 -1.6034 -1.7773 2.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1144 -105.0890 -105.8609 -1.4620 -7.5575 2.5631

Report data Creative Commons License
This HTML file Creative Commons License