GENERAL INFO

Title: 000086461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 6 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: -1446.22646313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6674 -3.9553 1.6273 5.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9573 -144.4744 -141.5287 -10.6552 -2.2295 -8.0713

JOB |

Energies

Energy Value Units
SCF Done: -1446.22638246 Eh
Zero-point correction 0.291839 Eh
Thermal correction to Energy 0.315063 Eh
Thermal correction to Enthalpy 0.316007 Eh
Thermal correction to Gibbs Free Energy 0.235262 Eh
Sum of electronic and zero-point Energies -1445.934544 Eh
Sum of electronic and thermal Energies -1445.911320 Eh
Sum of electronic and thermal Enthalpies -1445.910376 Eh
Sum of electronic and thermal Free Energies -1445.991121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9185 4.7865 0.5619 5.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6230 -139.3401 -141.5465 -9.0971 3.0428 4.9752

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