GENERAL INFO

Title: 000257560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4S2
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: -1747.96742845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 -0.0052 -4.8546 4.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3089 -164.7711 -133.6477 -26.2644 0.0009 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1747.96742757 Eh
Zero-point correction 0.280711 Eh
Thermal correction to Energy 0.303493 Eh
Thermal correction to Enthalpy 0.304437 Eh
Thermal correction to Gibbs Free Energy 0.228059 Eh
Sum of electronic and zero-point Energies -1747.686717 Eh
Sum of electronic and thermal Energies -1747.663935 Eh
Sum of electronic and thermal Enthalpies -1747.662991 Eh
Sum of electronic and thermal Free Energies -1747.739369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 4.8545 -0.0058 4.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2162 -131.1574 -164.8636 -0.0670 -26.1007 -0.0737

Report data Creative Commons License
This HTML file Creative Commons License