GENERAL INFO

Title: 000291468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2S
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: -1199.82207034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5607 3.5249 -3.2666 5.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9356 -114.1986 -128.8452 1.9401 6.7432 8.6139

JOB |

Energies

Energy Value Units
SCF Done: -1199.82199550 Eh
Zero-point correction 0.269479 Eh
Thermal correction to Energy 0.288550 Eh
Thermal correction to Enthalpy 0.289494 Eh
Thermal correction to Gibbs Free Energy 0.220413 Eh
Sum of electronic and zero-point Energies -1199.552517 Eh
Sum of electronic and thermal Energies -1199.533446 Eh
Sum of electronic and thermal Enthalpies -1199.532502 Eh
Sum of electronic and thermal Free Energies -1199.601583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4644 -3.2864 -3.5750 5.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1377 -112.9510 -129.5211 2.2129 -7.1451 -6.9777

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