GENERAL INFO

Title: 000126880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 3 S 2
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: -1698.73928452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1499 0.8616 -5.8066 5.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6544 -148.9098 -139.4446 3.8443 -0.4968 4.8161

JOB |

Energies

Energy Value Units
SCF Done: -1698.73928054 Eh
Zero-point correction 0.360637 Eh
Thermal correction to Energy 0.385989 Eh
Thermal correction to Enthalpy 0.386934 Eh
Thermal correction to Gibbs Free Energy 0.301007 Eh
Sum of electronic and zero-point Energies -1698.378644 Eh
Sum of electronic and thermal Energies -1698.353291 Eh
Sum of electronic and thermal Enthalpies -1698.352347 Eh
Sum of electronic and thermal Free Energies -1698.438274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1963 -0.9038 5.7989 5.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6974 -148.3511 -139.9889 -3.4954 -2.0531 3.4220

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