GENERAL INFO

Title: 000286919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO6S
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: -1403.37682295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6728 2.0199 -0.3139 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1925 -118.7970 -138.9120 -15.6173 5.2365 4.9452

JOB |

Energies

Energy Value Units
SCF Done: -1403.37680387 Eh
Zero-point correction 0.197298 Eh
Thermal correction to Energy 0.216879 Eh
Thermal correction to Enthalpy 0.217823 Eh
Thermal correction to Gibbs Free Energy 0.143931 Eh
Sum of electronic and zero-point Energies -1403.179506 Eh
Sum of electronic and thermal Energies -1403.159925 Eh
Sum of electronic and thermal Enthalpies -1403.158981 Eh
Sum of electronic and thermal Free Energies -1403.232872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6684 1.7661 -1.0331 2.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1554 -118.2118 -139.4477 -12.7946 10.6150 -3.3298

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