GENERAL INFO

Title: 000224654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130821
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: -973.836364837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2368 -0.2256 5.6539 5.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1656 -87.5065 -93.4091 3.5246 -8.6543 -1.9826

JOB |

Energies

Energy Value Units
SCF Done: -973.836310754 Eh
Zero-point correction 0.279183 Eh
Thermal correction to Energy 0.297465 Eh
Thermal correction to Enthalpy 0.298409 Eh
Thermal correction to Gibbs Free Energy 0.230390 Eh
Sum of electronic and zero-point Energies -973.557128 Eh
Sum of electronic and thermal Energies -973.538846 Eh
Sum of electronic and thermal Enthalpies -973.537901 Eh
Sum of electronic and thermal Free Energies -973.605921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6227 0.8186 -5.7000 5.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7573 -89.2769 -95.3637 -2.7955 7.1810 0.7181

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