GENERAL INFO

Title: 000051550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 5 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: -1447.25921681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5239 1.5587 -0.9538 3.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4079 -130.9792 -139.3526 -15.2136 24.9883 7.8603

JOB |

Energies

Energy Value Units
SCF Done: -1447.25922755 Eh
Zero-point correction 0.301498 Eh
Thermal correction to Energy 0.324299 Eh
Thermal correction to Enthalpy 0.325243 Eh
Thermal correction to Gibbs Free Energy 0.244851 Eh
Sum of electronic and zero-point Energies -1446.957730 Eh
Sum of electronic and thermal Energies -1446.934929 Eh
Sum of electronic and thermal Enthalpies -1446.933985 Eh
Sum of electronic and thermal Free Energies -1447.014376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4649 -1.0201 1.6109 3.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0746 -126.3284 -148.3587 6.2657 -27.4194 2.6527

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