GENERAL INFO

Title: 000237854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O4S
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: -1275.18765084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0057 -0.4602 -2.3134 5.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0879 -119.3990 -118.6467 25.5641 -16.5583 -6.4228

JOB |

Energies

Energy Value Units
SCF Done: -1275.18759170 Eh
Zero-point correction 0.285920 Eh
Thermal correction to Energy 0.308725 Eh
Thermal correction to Enthalpy 0.309670 Eh
Thermal correction to Gibbs Free Energy 0.228850 Eh
Sum of electronic and zero-point Energies -1274.901672 Eh
Sum of electronic and thermal Energies -1274.878866 Eh
Sum of electronic and thermal Enthalpies -1274.877922 Eh
Sum of electronic and thermal Free Energies -1274.958741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9193 -0.1103 -2.5307 5.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0596 -117.6514 -122.3508 27.6070 -13.4075 -5.4524

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