GENERAL INFO

Title: 000230688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140603
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: -1273.91092509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9822 -2.0160 5.2714 8.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2999 -131.1013 -120.5409 -22.9689 -15.6866 4.1489

JOB |

Energies

Energy Value Units
SCF Done: -1273.91095316 Eh
Zero-point correction 0.270447 Eh
Thermal correction to Energy 0.289263 Eh
Thermal correction to Enthalpy 0.290207 Eh
Thermal correction to Gibbs Free Energy 0.222551 Eh
Sum of electronic and zero-point Energies -1273.640506 Eh
Sum of electronic and thermal Energies -1273.621690 Eh
Sum of electronic and thermal Enthalpies -1273.620746 Eh
Sum of electronic and thermal Free Energies -1273.688402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8332 -4.7973 3.2567 8.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8535 -132.0526 -119.5334 -10.8499 -24.5559 -2.9107

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