GENERAL INFO

Title: 000023830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 4 S 1
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: -1122.86527703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.7374 1.9441 0.5496 33.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8029 -97.6374 -104.0798 9.7718 -1.1927 1.2250

JOB |

Energies

Energy Value Units
SCF Done: -1122.86524693 Eh
Zero-point correction 0.272550 Eh
Thermal correction to Energy 0.289498 Eh
Thermal correction to Enthalpy 0.290442 Eh
Thermal correction to Gibbs Free Energy 0.225224 Eh
Sum of electronic and zero-point Energies -1122.592697 Eh
Sum of electronic and thermal Energies -1122.575749 Eh
Sum of electronic and thermal Enthalpies -1122.574805 Eh
Sum of electronic and thermal Free Energies -1122.640023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.7553 1.3078 -1.0921 33.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4342 -97.3092 -103.9794 -7.1811 0.1736 -1.4190

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