GENERAL INFO

Title: 000109917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 3 S 3
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: -2068.73450851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4766 -3.2807 0.8355 9.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3506 -148.1558 -150.6697 5.3084 -2.2670 -5.1652

JOB |

Energies

Energy Value Units
SCF Done: -2068.73448851 Eh
Zero-point correction 0.238621 Eh
Thermal correction to Energy 0.259427 Eh
Thermal correction to Enthalpy 0.260371 Eh
Thermal correction to Gibbs Free Energy 0.186511 Eh
Sum of electronic and zero-point Energies -2068.495867 Eh
Sum of electronic and thermal Energies -2068.475062 Eh
Sum of electronic and thermal Enthalpies -2068.474118 Eh
Sum of electronic and thermal Free Energies -2068.547978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6267 2.6863 1.2958 9.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6576 -147.8180 -149.4361 2.1002 2.5556 5.6318

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