GENERAL INFO

Title: 000286920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO6S
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: -1442.63986039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8840 0.7114 -2.6031 2.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5503 -140.2868 -134.8994 -3.4784 23.2613 -9.9109

JOB |

Energies

Energy Value Units
SCF Done: -1442.63985855 Eh
Zero-point correction 0.224976 Eh
Thermal correction to Energy 0.246100 Eh
Thermal correction to Enthalpy 0.247044 Eh
Thermal correction to Gibbs Free Energy 0.170185 Eh
Sum of electronic and zero-point Energies -1442.414882 Eh
Sum of electronic and thermal Energies -1442.393759 Eh
Sum of electronic and thermal Enthalpies -1442.392815 Eh
Sum of electronic and thermal Free Energies -1442.469674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7738 -2.7224 -0.2319 2.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5177 -126.8619 -145.6410 -21.8642 -4.3213 -4.6620

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