GENERAL INFO

Title: 000218156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O3S2
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: -1523.09998915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3186 1.3313 -0.2718 2.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3581 -120.1878 -123.8236 0.4500 6.8787 1.9892

JOB |

Energies

Energy Value Units
SCF Done: -1523.09997500 Eh
Zero-point correction 0.299605 Eh
Thermal correction to Energy 0.319289 Eh
Thermal correction to Enthalpy 0.320233 Eh
Thermal correction to Gibbs Free Energy 0.249414 Eh
Sum of electronic and zero-point Energies -1522.800370 Eh
Sum of electronic and thermal Energies -1522.780686 Eh
Sum of electronic and thermal Enthalpies -1522.779742 Eh
Sum of electronic and thermal Free Energies -1522.850561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2586 -1.4085 0.3687 2.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2490 -121.7132 -121.1996 -1.1315 -6.8255 -2.6290

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