GENERAL INFO

Title: 000220433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O3S
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: -1200.04397793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4311 3.4182 -1.1792 4.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5040 -126.3296 -110.2238 -7.3473 6.0319 3.6583

JOB |

Energies

Energy Value Units
SCF Done: -1200.04394893 Eh
Zero-point correction 0.289921 Eh
Thermal correction to Energy 0.307435 Eh
Thermal correction to Enthalpy 0.308379 Eh
Thermal correction to Gibbs Free Energy 0.244206 Eh
Sum of electronic and zero-point Energies -1199.754028 Eh
Sum of electronic and thermal Energies -1199.736514 Eh
Sum of electronic and thermal Enthalpies -1199.735570 Eh
Sum of electronic and thermal Free Energies -1199.799743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4803 -1.3541 3.3016 4.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1727 -110.7473 -126.8824 -6.0893 6.2763 4.7704

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