GENERAL INFO

Title: 000279775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O4S
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: -1314.43518873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8503 -2.4966 -2.9710 7.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9640 -121.2547 -132.0079 7.4362 5.9422 -0.9509

JOB |

Energies

Energy Value Units
SCF Done: -1314.43507582 Eh
Zero-point correction 0.317383 Eh
Thermal correction to Energy 0.340542 Eh
Thermal correction to Enthalpy 0.341486 Eh
Thermal correction to Gibbs Free Energy 0.258992 Eh
Sum of electronic and zero-point Energies -1314.117692 Eh
Sum of electronic and thermal Energies -1314.094534 Eh
Sum of electronic and thermal Enthalpies -1314.093589 Eh
Sum of electronic and thermal Free Energies -1314.176084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6046 -2.2580 -3.5756 7.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1979 -122.3483 -132.9533 6.7744 4.5048 -0.9122

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