GENERAL INFO

Title: 000232074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139466
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: -1273.79019164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2749 -4.3124 -3.7342 7.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6790 -123.3977 -129.7506 2.9881 -19.4271 -3.9235

JOB |

Energies

Energy Value Units
SCF Done: -1273.79017469 Eh
Zero-point correction 0.254710 Eh
Thermal correction to Energy 0.274106 Eh
Thermal correction to Enthalpy 0.275050 Eh
Thermal correction to Gibbs Free Energy 0.205789 Eh
Sum of electronic and zero-point Energies -1273.535465 Eh
Sum of electronic and thermal Energies -1273.516069 Eh
Sum of electronic and thermal Enthalpies -1273.515124 Eh
Sum of electronic and thermal Free Energies -1273.584386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3332 4.4150 3.5259 7.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9260 -123.5868 -129.4295 -4.1063 18.0932 -3.8891

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