GENERAL INFO

Title: 000237374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22N2O4S2
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: -1561.23593040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -7.5659 -0.0027 7.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0962 -128.4468 -129.6246 -0.0026 -3.8072 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1561.23593747 Eh
Zero-point correction 0.314270 Eh
Thermal correction to Energy 0.338178 Eh
Thermal correction to Enthalpy 0.339122 Eh
Thermal correction to Gibbs Free Energy 0.255970 Eh
Sum of electronic and zero-point Energies -1560.921668 Eh
Sum of electronic and thermal Energies -1560.897759 Eh
Sum of electronic and thermal Enthalpies -1560.896815 Eh
Sum of electronic and thermal Free Energies -1560.979967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -7.5658 -0.0031 7.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9286 -131.9482 -129.7914 0.0002 -2.7151 0.0001

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