GENERAL INFO

Title: 000274703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169680
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: -1421.86072173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4401 0.1161 3.6982 5.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1379 -128.8976 -140.3023 -2.6094 1.9065 -6.6502

JOB |

Energies

Energy Value Units
SCF Done: -1421.86078097 Eh
Zero-point correction 0.221828 Eh
Thermal correction to Energy 0.240375 Eh
Thermal correction to Enthalpy 0.241319 Eh
Thermal correction to Gibbs Free Energy 0.174320 Eh
Sum of electronic and zero-point Energies -1421.638952 Eh
Sum of electronic and thermal Energies -1421.620406 Eh
Sum of electronic and thermal Enthalpies -1421.619462 Eh
Sum of electronic and thermal Free Energies -1421.686461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4212 -0.6546 -3.6588 5.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5398 -127.1209 -143.0298 2.3091 1.1492 4.0284

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