GENERAL INFO

Title: 000047210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1219.91834065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4109 4.7397 -0.3024 4.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0949 -119.0164 -111.9275 9.7803 -2.0114 3.7432

JOB |

Energies

Energy Value Units
SCF Done: -1219.91826108 Eh
Zero-point correction 0.272896 Eh
Thermal correction to Energy 0.293311 Eh
Thermal correction to Enthalpy 0.294255 Eh
Thermal correction to Gibbs Free Energy 0.222604 Eh
Sum of electronic and zero-point Energies -1219.645365 Eh
Sum of electronic and thermal Energies -1219.624950 Eh
Sum of electronic and thermal Enthalpies -1219.624006 Eh
Sum of electronic and thermal Free Energies -1219.695657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6336 -3.7909 -3.1271 4.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7480 -117.5967 -113.4491 -5.5630 -2.1121 -3.8690

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