GENERAL INFO

Title: 000023831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15845
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: -1122.91932783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2088 -0.3663 0.0891 4.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2598 -99.4315 -103.4843 -0.6219 -20.1806 0.8219

JOB |

Energies

Energy Value Units
SCF Done: -1122.91926975 Eh
Zero-point correction 0.268179 Eh
Thermal correction to Energy 0.286494 Eh
Thermal correction to Enthalpy 0.287439 Eh
Thermal correction to Gibbs Free Energy 0.218733 Eh
Sum of electronic and zero-point Energies -1122.651091 Eh
Sum of electronic and thermal Energies -1122.632775 Eh
Sum of electronic and thermal Enthalpies -1122.631831 Eh
Sum of electronic and thermal Free Energies -1122.700537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2038 -0.4036 0.1408 4.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9532 -99.2880 -103.6790 -2.7272 -19.8899 0.5354

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