GENERAL INFO

Title: 000290586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO4S
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: -1373.28587510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7161 -1.5159 -5.3108 5.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7635 -123.5421 -133.4486 -6.3809 -0.0897 -3.5420

JOB |

Energies

Energy Value Units
SCF Done: -1373.28573483 Eh
Zero-point correction 0.317892 Eh
Thermal correction to Energy 0.341019 Eh
Thermal correction to Enthalpy 0.341963 Eh
Thermal correction to Gibbs Free Energy 0.264187 Eh
Sum of electronic and zero-point Energies -1372.967843 Eh
Sum of electronic and thermal Energies -1372.944716 Eh
Sum of electronic and thermal Enthalpies -1372.943772 Eh
Sum of electronic and thermal Free Energies -1373.021548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2803 1.5789 -5.0753 5.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9772 -124.2724 -134.2121 -7.5295 -2.3807 1.5995

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