GENERAL INFO

Title: 000247208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4S
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: -1273.91180112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7804 -0.2985 4.5142 5.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6015 -126.5282 -123.0789 -21.2626 6.5427 -7.4788

JOB |

Energies

Energy Value Units
SCF Done: -1273.91161440 Eh
Zero-point correction 0.270064 Eh
Thermal correction to Energy 0.286943 Eh
Thermal correction to Enthalpy 0.287887 Eh
Thermal correction to Gibbs Free Energy 0.224781 Eh
Sum of electronic and zero-point Energies -1273.641550 Eh
Sum of electronic and thermal Energies -1273.624672 Eh
Sum of electronic and thermal Enthalpies -1273.623727 Eh
Sum of electronic and thermal Free Energies -1273.686834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6487 0.5160 -4.5733 5.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6104 -130.2128 -123.3867 20.6866 -7.1358 -6.4502

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