GENERAL INFO

Title: 000187476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O2S4
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: -2244.15544176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2843 5.5079 -0.1288 8.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7380 -143.8512 -138.9637 -4.9084 -15.2517 -4.6693

JOB |

Energies

Energy Value Units
SCF Done: -2244.15540495 Eh
Zero-point correction 0.298270 Eh
Thermal correction to Energy 0.322262 Eh
Thermal correction to Enthalpy 0.323207 Eh
Thermal correction to Gibbs Free Energy 0.241187 Eh
Sum of electronic and zero-point Energies -2243.857135 Eh
Sum of electronic and thermal Energies -2243.833142 Eh
Sum of electronic and thermal Enthalpies -2243.832198 Eh
Sum of electronic and thermal Free Energies -2243.914218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9131 2.3765 -1.2551 8.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9298 -137.3425 -145.1795 3.6432 -13.2358 -1.4332

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