GENERAL INFO

Title: 000080417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 4 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: -1217.51218774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8003 0.1012 -0.8603 10.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9413 -110.8922 -119.6738 0.8630 10.4785 1.8592

JOB |

Energies

Energy Value Units
SCF Done: -1217.51217183 Eh
Zero-point correction 0.228956 Eh
Thermal correction to Energy 0.247661 Eh
Thermal correction to Enthalpy 0.248605 Eh
Thermal correction to Gibbs Free Energy 0.181524 Eh
Sum of electronic and zero-point Energies -1217.283216 Eh
Sum of electronic and thermal Energies -1217.264511 Eh
Sum of electronic and thermal Enthalpies -1217.263567 Eh
Sum of electronic and thermal Free Energies -1217.330648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7837 -0.2312 1.0261 10.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8158 -110.9703 -120.0066 -0.8053 10.1717 -1.5320

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