GENERAL INFO

Title: 000280393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2S
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: -1275.87244861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9240 4.5277 2.5115 5.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6105 -124.7737 -133.0876 -25.6913 -6.1888 -14.4896

JOB |

Energies

Energy Value Units
SCF Done: -1275.87246415 Eh
Zero-point correction 0.280351 Eh
Thermal correction to Energy 0.300554 Eh
Thermal correction to Enthalpy 0.301498 Eh
Thermal correction to Gibbs Free Energy 0.227562 Eh
Sum of electronic and zero-point Energies -1275.592114 Eh
Sum of electronic and thermal Energies -1275.571910 Eh
Sum of electronic and thermal Enthalpies -1275.570966 Eh
Sum of electronic and thermal Free Energies -1275.644902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6996 4.4609 -2.7783 5.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5229 -124.7405 -134.7698 23.4844 -6.2474 14.1709

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