GENERAL INFO

Title: 000257238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N4O4S2
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: -1706.53387859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6626 -6.0494 0.0174 7.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0745 -101.6617 -140.5184 -17.1489 -0.4787 1.2194

JOB |

Energies

Energy Value Units
SCF Done: -1706.53377205 Eh
Zero-point correction 0.293397 Eh
Thermal correction to Energy 0.315594 Eh
Thermal correction to Enthalpy 0.316538 Eh
Thermal correction to Gibbs Free Energy 0.239925 Eh
Sum of electronic and zero-point Energies -1706.240375 Eh
Sum of electronic and thermal Energies -1706.218178 Eh
Sum of electronic and thermal Enthalpies -1706.217234 Eh
Sum of electronic and thermal Free Energies -1706.293847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1762 2.6157 -0.0136 7.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0299 -122.4823 -140.5149 13.6987 1.2007 0.0090

Report data Creative Commons License
This HTML file Creative Commons License