GENERAL INFO

Title: 000223612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O2S
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: -972.658191386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7739 -3.8803 0.7865 4.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1401 -92.1537 -91.5978 8.7913 -2.1719 -0.1752

JOB |

Energies

Energy Value Units
SCF Done: -972.658200223 Eh
Zero-point correction 0.260251 Eh
Thermal correction to Energy 0.276000 Eh
Thermal correction to Enthalpy 0.276945 Eh
Thermal correction to Gibbs Free Energy 0.218061 Eh
Sum of electronic and zero-point Energies -972.397949 Eh
Sum of electronic and thermal Energies -972.382200 Eh
Sum of electronic and thermal Enthalpies -972.381256 Eh
Sum of electronic and thermal Free Energies -972.440139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7895 -3.8451 0.9134 4.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7813 -91.9177 -91.6002 8.3757 -1.9960 -0.1806

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