GENERAL INFO

Title: 000294594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186133
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: -1274.08945721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5608 1.2441 0.7793 3.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2969 -117.2335 -115.8033 20.1686 0.0573 4.8048

JOB |

Energies

Energy Value Units
SCF Done: -1274.08944238 Eh
Zero-point correction 0.268699 Eh
Thermal correction to Energy 0.289131 Eh
Thermal correction to Enthalpy 0.290075 Eh
Thermal correction to Gibbs Free Energy 0.217466 Eh
Sum of electronic and zero-point Energies -1273.820743 Eh
Sum of electronic and thermal Energies -1273.800311 Eh
Sum of electronic and thermal Enthalpies -1273.799367 Eh
Sum of electronic and thermal Free Energies -1273.871976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7709 -0.3850 -0.6845 3.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4384 -118.9695 -107.8986 -5.5286 8.2824 2.3303

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