GENERAL INFO

Title: 000116793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1256.76165547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4995 0.6951 -4.6293 6.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2019 -128.8672 -120.1526 -9.3232 12.6907 3.0954

JOB |

Energies

Energy Value Units
SCF Done: -1256.76165086 Eh
Zero-point correction 0.258622 Eh
Thermal correction to Energy 0.277281 Eh
Thermal correction to Enthalpy 0.278225 Eh
Thermal correction to Gibbs Free Energy 0.211827 Eh
Sum of electronic and zero-point Energies -1256.503029 Eh
Sum of electronic and thermal Energies -1256.484370 Eh
Sum of electronic and thermal Enthalpies -1256.483426 Eh
Sum of electronic and thermal Free Energies -1256.549823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9945 -1.0650 5.0066 6.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7147 -125.1569 -125.3098 8.7665 11.9372 -3.1490

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