GENERAL INFO

Title: 000186518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 1 O 4 P 1 S 1
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: -1518.89174404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0375 -0.6994 4.3800 9.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8208 -109.3880 -119.0918 -10.1327 5.7714 4.8764

JOB |

Energies

Energy Value Units
SCF Done: -1518.89178293 Eh
Zero-point correction 0.191865 Eh
Thermal correction to Energy 0.209533 Eh
Thermal correction to Enthalpy 0.210478 Eh
Thermal correction to Gibbs Free Energy 0.142645 Eh
Sum of electronic and zero-point Energies -1518.699918 Eh
Sum of electronic and thermal Energies -1518.682250 Eh
Sum of electronic and thermal Enthalpies -1518.681305 Eh
Sum of electronic and thermal Free Energies -1518.749138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9660 -0.2308 4.5597 9.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2293 -109.5917 -118.9467 -11.2830 -5.5754 -3.8860

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