GENERAL INFO

Title: 000286910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO5S
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: -1329.42907999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1210 -3.8014 2.7189 4.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2998 -123.5134 -133.6426 -12.7718 3.0905 -1.5755

JOB |

Energies

Energy Value Units
SCF Done: -1329.42905412 Eh
Zero-point correction 0.215158 Eh
Thermal correction to Energy 0.234592 Eh
Thermal correction to Enthalpy 0.235536 Eh
Thermal correction to Gibbs Free Energy 0.163686 Eh
Sum of electronic and zero-point Energies -1329.213896 Eh
Sum of electronic and thermal Energies -1329.194462 Eh
Sum of electronic and thermal Enthalpies -1329.193518 Eh
Sum of electronic and thermal Free Energies -1329.265368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0848 -2.8954 -3.6788 4.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4242 -123.0481 -132.9604 13.7942 4.4955 4.3225

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