GENERAL INFO

Title: 000112609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 3 S 2
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: -1541.53789976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7309 -0.9118 -2.7376 3.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3866 -124.6171 -117.0717 -7.3167 18.3762 0.3439

JOB |

Energies

Energy Value Units
SCF Done: -1541.53780673 Eh
Zero-point correction 0.248524 Eh
Thermal correction to Energy 0.267879 Eh
Thermal correction to Enthalpy 0.268823 Eh
Thermal correction to Gibbs Free Energy 0.198921 Eh
Sum of electronic and zero-point Energies -1541.289283 Eh
Sum of electronic and thermal Energies -1541.269928 Eh
Sum of electronic and thermal Enthalpies -1541.268983 Eh
Sum of electronic and thermal Free Energies -1541.338886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9627 0.3706 2.6213 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1715 -117.3597 -117.7096 13.4358 8.3917 5.5576

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