GENERAL INFO

Title: 000225946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO4S
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: -1255.78249245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3338 -1.2613 -1.1341 5.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1095 -106.8959 -126.5390 1.3624 9.5962 1.5114

JOB |

Energies

Energy Value Units
SCF Done: -1255.78247906 Eh
Zero-point correction 0.238455 Eh
Thermal correction to Energy 0.257115 Eh
Thermal correction to Enthalpy 0.258060 Eh
Thermal correction to Gibbs Free Energy 0.188276 Eh
Sum of electronic and zero-point Energies -1255.544024 Eh
Sum of electronic and thermal Energies -1255.525364 Eh
Sum of electronic and thermal Enthalpies -1255.524419 Eh
Sum of electronic and thermal Free Energies -1255.594203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7901 -2.7321 0.9558 5.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5273 -108.7323 -126.2761 -2.4991 8.6501 2.5718

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