GENERAL INFO

Title: 000246745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O4S
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: -1351.28738840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3028 -1.8799 1.1181 3.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8582 -139.3896 -138.5385 -16.6133 -0.7172 -9.8792

JOB |

Energies

Energy Value Units
SCF Done: -1351.28739212 Eh
Zero-point correction 0.298883 Eh
Thermal correction to Energy 0.322135 Eh
Thermal correction to Enthalpy 0.323079 Eh
Thermal correction to Gibbs Free Energy 0.243384 Eh
Sum of electronic and zero-point Energies -1350.988509 Eh
Sum of electronic and thermal Energies -1350.965257 Eh
Sum of electronic and thermal Enthalpies -1350.964313 Eh
Sum of electronic and thermal Free Energies -1351.044008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3116 -1.5564 -1.5239 3.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1400 -142.5174 -134.7381 17.7493 1.4512 8.5618

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