GENERAL INFO

Title: 000241170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16N2O4S2
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: -1443.49076431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0233 -0.0111 -2.0042 2.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0884 -106.9163 -88.0411 13.7106 -0.0982 0.1406

JOB |

Energies

Energy Value Units
SCF Done: -1443.49068746 Eh
Zero-point correction 0.233007 Eh
Thermal correction to Energy 0.250918 Eh
Thermal correction to Enthalpy 0.251862 Eh
Thermal correction to Gibbs Free Energy 0.187981 Eh
Sum of electronic and zero-point Energies -1443.257681 Eh
Sum of electronic and thermal Energies -1443.239769 Eh
Sum of electronic and thermal Enthalpies -1443.238825 Eh
Sum of electronic and thermal Free Energies -1443.302706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 -2.0043 -0.0009 2.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1617 -87.6948 -108.8458 -0.0107 -13.4438 0.0023

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