GENERAL INFO

Title: 000226589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O4S
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: -1122.96716089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4931 0.5721 -6.0376 6.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3056 -105.2447 -104.6100 9.2794 -7.5906 1.8068

JOB |

Energies

Energy Value Units
SCF Done: -1122.96711695 Eh
Zero-point correction 0.266581 Eh
Thermal correction to Energy 0.286192 Eh
Thermal correction to Enthalpy 0.287137 Eh
Thermal correction to Gibbs Free Energy 0.214752 Eh
Sum of electronic and zero-point Energies -1122.700535 Eh
Sum of electronic and thermal Energies -1122.680925 Eh
Sum of electronic and thermal Enthalpies -1122.679980 Eh
Sum of electronic and thermal Free Energies -1122.752365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4244 2.4540 -5.5638 6.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8027 -104.7770 -103.3640 11.6970 -2.8388 0.8792

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