GENERAL INFO

Title: 000295935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186643
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: -1273.94793813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1353 -0.2139 -0.3108 4.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0861 -135.5232 -117.3216 -2.7136 -1.3961 1.7273

JOB |

Energies

Energy Value Units
SCF Done: -1273.94793848 Eh
Zero-point correction 0.256192 Eh
Thermal correction to Energy 0.274658 Eh
Thermal correction to Enthalpy 0.275602 Eh
Thermal correction to Gibbs Free Energy 0.206133 Eh
Sum of electronic and zero-point Energies -1273.691746 Eh
Sum of electronic and thermal Energies -1273.673280 Eh
Sum of electronic and thermal Enthalpies -1273.672336 Eh
Sum of electronic and thermal Free Energies -1273.741805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1367 -0.1545 0.3280 4.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5120 -135.3018 -117.3770 2.5239 -1.0304 -2.1314

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