GENERAL INFO

Title: 000227605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O5S
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: -1383.54281179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1737 -2.2851 4.7597 7.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2768 -156.6439 -121.0880 12.3724 -24.8599 -0.3147

JOB |

Energies

Energy Value Units
SCF Done: -1383.54281420 Eh
Zero-point correction 0.212430 Eh
Thermal correction to Energy 0.231374 Eh
Thermal correction to Enthalpy 0.232318 Eh
Thermal correction to Gibbs Free Energy 0.162386 Eh
Sum of electronic and zero-point Energies -1383.330384 Eh
Sum of electronic and thermal Energies -1383.311440 Eh
Sum of electronic and thermal Enthalpies -1383.310496 Eh
Sum of electronic and thermal Free Energies -1383.380428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2089 -2.3567 -4.6859 7.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8475 -156.2201 -121.2323 -13.2923 -24.8617 1.3132

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