GENERAL INFO

Title: 000241326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20N2O2S2
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: -1371.97617153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8786 0.7870 -2.9403 3.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9066 -108.8079 -101.2096 3.6234 5.3156 -8.9416

JOB |

Energies

Energy Value Units
SCF Done: -1371.97617660 Eh
Zero-point correction 0.282821 Eh
Thermal correction to Energy 0.301263 Eh
Thermal correction to Enthalpy 0.302208 Eh
Thermal correction to Gibbs Free Energy 0.232896 Eh
Sum of electronic and zero-point Energies -1371.693355 Eh
Sum of electronic and thermal Energies -1371.674913 Eh
Sum of electronic and thermal Enthalpies -1371.673969 Eh
Sum of electronic and thermal Free Energies -1371.743280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7474 1.6788 -2.5808 3.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3501 -112.8221 -96.9385 6.4745 -0.3987 -4.8385

Report data Creative Commons License
This HTML file Creative Commons License