GENERAL INFO

Title: 000233755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O4S
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: -1121.97227146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3452 1.8348 -1.8090 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0323 -79.5743 -100.6224 5.8724 -3.4433 0.4306

JOB |

Energies

Energy Value Units
SCF Done: -1121.97216386 Eh
Zero-point correction 0.248811 Eh
Thermal correction to Energy 0.266381 Eh
Thermal correction to Enthalpy 0.267326 Eh
Thermal correction to Gibbs Free Energy 0.200606 Eh
Sum of electronic and zero-point Energies -1121.723353 Eh
Sum of electronic and thermal Energies -1121.705782 Eh
Sum of electronic and thermal Enthalpies -1121.704838 Eh
Sum of electronic and thermal Free Energies -1121.771558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0025 1.1626 -2.6041 3.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3949 -83.8327 -98.6781 4.7371 -5.4522 -6.5842

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