GENERAL INFO

Title: 000282268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20N2O2S
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: -973.832882634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -4.0410 -0.0202 4.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1088 -99.8954 -93.5606 0.0258 -4.4976 -0.0447

JOB |

Energies

Energy Value Units
SCF Done: -973.832858830 Eh
Zero-point correction 0.279755 Eh
Thermal correction to Energy 0.297971 Eh
Thermal correction to Enthalpy 0.298915 Eh
Thermal correction to Gibbs Free Energy 0.230194 Eh
Sum of electronic and zero-point Energies -973.553104 Eh
Sum of electronic and thermal Energies -973.534888 Eh
Sum of electronic and thermal Enthalpies -973.533944 Eh
Sum of electronic and thermal Free Energies -973.602665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.0398 -4.0407 4.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7211 -93.9484 -99.7149 3.0736 -0.0267 -0.0625

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