GENERAL INFO

Title: 000227115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO6S
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: -1290.44691636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6953 -2.7518 -0.7845 4.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4992 -130.0971 -109.9652 -15.3483 3.4962 2.7202

JOB |

Energies

Energy Value Units
SCF Done: -1290.44691940 Eh
Zero-point correction 0.203043 Eh
Thermal correction to Energy 0.221617 Eh
Thermal correction to Enthalpy 0.222561 Eh
Thermal correction to Gibbs Free Energy 0.151433 Eh
Sum of electronic and zero-point Energies -1290.243876 Eh
Sum of electronic and thermal Energies -1290.225303 Eh
Sum of electronic and thermal Enthalpies -1290.224358 Eh
Sum of electronic and thermal Free Energies -1290.295486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7003 -1.7059 2.2895 4.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6923 -124.4034 -115.1303 13.9516 -6.9632 9.1632

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