GENERAL INFO

Title: 000270424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172999
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: -1274.23690854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 -0.0489 0.3460 0.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7851 -123.5897 -123.5701 -16.6016 -2.2589 -0.4916

JOB |

Energies

Energy Value Units
SCF Done: -1274.23687022 Eh
Zero-point correction 0.272026 Eh
Thermal correction to Energy 0.291017 Eh
Thermal correction to Enthalpy 0.291961 Eh
Thermal correction to Gibbs Free Energy 0.221613 Eh
Sum of electronic and zero-point Energies -1273.964844 Eh
Sum of electronic and thermal Energies -1273.945854 Eh
Sum of electronic and thermal Enthalpies -1273.944909 Eh
Sum of electronic and thermal Free Energies -1274.015258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 -0.0016 0.3505 0.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1286 -120.3763 -123.2801 -16.3158 -0.0815 0.0509

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