GENERAL INFO

Title: 000132118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74871
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: -1217.66582021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5093 0.8844 -1.6635 3.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6605 -111.0327 -111.3722 6.3647 -3.1314 0.2357

JOB |

Energies

Energy Value Units
SCF Done: -1217.66585766 Eh
Zero-point correction 0.227655 Eh
Thermal correction to Energy 0.246155 Eh
Thermal correction to Enthalpy 0.247099 Eh
Thermal correction to Gibbs Free Energy 0.180404 Eh
Sum of electronic and zero-point Energies -1217.438202 Eh
Sum of electronic and thermal Energies -1217.419703 Eh
Sum of electronic and thermal Enthalpies -1217.418758 Eh
Sum of electronic and thermal Free Energies -1217.485453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4717 0.4191 1.9069 3.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8509 -111.6905 -111.3648 -6.2515 -4.4575 0.0293

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