GENERAL INFO

Title: 000218151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O3S2
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: -1444.60552031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1176 2.3019 0.2240 3.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9452 -110.5715 -111.7554 -5.7381 2.9004 3.4909

JOB |

Energies

Energy Value Units
SCF Done: -1444.60546247 Eh
Zero-point correction 0.242397 Eh
Thermal correction to Energy 0.260081 Eh
Thermal correction to Enthalpy 0.261025 Eh
Thermal correction to Gibbs Free Energy 0.194449 Eh
Sum of electronic and zero-point Energies -1444.363065 Eh
Sum of electronic and thermal Energies -1444.345381 Eh
Sum of electronic and thermal Enthalpies -1444.344437 Eh
Sum of electronic and thermal Free Energies -1444.411013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2521 -1.1527 1.8530 3.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1377 -113.0171 -107.2714 -6.8999 1.7348 -0.8639

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