GENERAL INFO

Title: 000219046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO5S
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: -1449.81715487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7109 3.1257 1.9923 3.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8707 -133.6923 -136.3463 3.9506 -3.4963 -2.0502

JOB |

Energies

Energy Value Units
SCF Done: -1449.81703170 Eh
Zero-point correction 0.349628 Eh
Thermal correction to Energy 0.372529 Eh
Thermal correction to Enthalpy 0.373474 Eh
Thermal correction to Gibbs Free Energy 0.294640 Eh
Sum of electronic and zero-point Energies -1449.467403 Eh
Sum of electronic and thermal Energies -1449.444502 Eh
Sum of electronic and thermal Enthalpies -1449.443558 Eh
Sum of electronic and thermal Free Energies -1449.522392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3052 1.6161 2.5130 3.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6380 -142.0503 -137.5999 6.6185 -2.4726 0.1138

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