GENERAL INFO

Title: 000028749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 3 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: -1142.46100262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4565 -0.0092 -1.2719 5.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9752 -112.7172 -106.5451 -3.8831 -7.6120 2.3037

JOB |

Energies

Energy Value Units
SCF Done: -1142.46099011 Eh
Zero-point correction 0.228097 Eh
Thermal correction to Energy 0.244441 Eh
Thermal correction to Enthalpy 0.245385 Eh
Thermal correction to Gibbs Free Energy 0.182846 Eh
Sum of electronic and zero-point Energies -1142.232893 Eh
Sum of electronic and thermal Energies -1142.216549 Eh
Sum of electronic and thermal Enthalpies -1142.215605 Eh
Sum of electronic and thermal Free Energies -1142.278144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4423 -1.3216 -0.1849 5.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3071 -110.5752 -109.6553 5.5121 2.1979 2.9481

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