GENERAL INFO

Title: 000221849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O3S
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: -1273.77766910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5977 8.9709 -1.7141 10.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5531 -115.5438 -115.7310 20.4854 1.0235 -13.4544

JOB |

Energies

Energy Value Units
SCF Done: -1273.77766432 Eh
Zero-point correction 0.253504 Eh
Thermal correction to Energy 0.273301 Eh
Thermal correction to Enthalpy 0.274245 Eh
Thermal correction to Gibbs Free Energy 0.202682 Eh
Sum of electronic and zero-point Energies -1273.524160 Eh
Sum of electronic and thermal Energies -1273.504364 Eh
Sum of electronic and thermal Enthalpies -1273.503420 Eh
Sum of electronic and thermal Free Energies -1273.574982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6789 7.3218 -2.5173 10.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3736 -111.5943 -128.1575 -23.0736 8.9656 10.1175

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