GENERAL INFO

Title: 000242849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O5S
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: -1421.77852562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9059 3.2499 -3.5305 4.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3096 -142.2714 -125.2343 -19.6034 -0.8305 -0.0661

JOB |

Energies

Energy Value Units
SCF Done: -1421.77855332 Eh
Zero-point correction 0.219895 Eh
Thermal correction to Energy 0.239332 Eh
Thermal correction to Enthalpy 0.240277 Eh
Thermal correction to Gibbs Free Energy 0.169289 Eh
Sum of electronic and zero-point Energies -1421.558658 Eh
Sum of electronic and thermal Energies -1421.539221 Eh
Sum of electronic and thermal Enthalpies -1421.538277 Eh
Sum of electronic and thermal Free Energies -1421.609264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3652 -4.0034 -2.4408 4.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8044 -140.1723 -128.4835 -17.4474 10.3694 7.7157

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