GENERAL INFO

Title: 000260840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O5S
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: -1349.04795343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2627 2.4411 3.9786 6.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5473 -138.7252 -124.9389 -9.4195 17.3788 3.8281

JOB |

Energies

Energy Value Units
SCF Done: -1349.04796034 Eh
Zero-point correction 0.269571 Eh
Thermal correction to Energy 0.291559 Eh
Thermal correction to Enthalpy 0.292503 Eh
Thermal correction to Gibbs Free Energy 0.214689 Eh
Sum of electronic and zero-point Energies -1348.778389 Eh
Sum of electronic and thermal Energies -1348.756402 Eh
Sum of electronic and thermal Enthalpies -1348.755458 Eh
Sum of electronic and thermal Free Energies -1348.833271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3011 2.4002 3.9619 6.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2535 -138.5704 -125.1104 -8.8836 17.9430 4.8457

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