GENERAL INFO

Title: 000258527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O4S2
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: -1598.44456331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 -1.1596 -0.0207 1.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0191 -118.8473 -121.0905 0.2433 -13.2568 -0.1433

JOB |

Energies

Energy Value Units
SCF Done: -1598.44457752 Eh
Zero-point correction 0.302260 Eh
Thermal correction to Energy 0.325574 Eh
Thermal correction to Enthalpy 0.326518 Eh
Thermal correction to Gibbs Free Energy 0.249827 Eh
Sum of electronic and zero-point Energies -1598.142317 Eh
Sum of electronic and thermal Energies -1598.119004 Eh
Sum of electronic and thermal Enthalpies -1598.118060 Eh
Sum of electronic and thermal Free Energies -1598.194751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -1.1597 0.0011 1.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5352 -118.8983 -121.5689 -0.0179 -13.1585 0.0023

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