GENERAL INFO

Title: 000208534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2 O 3 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: -1358.20575298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2721 -5.6915 -0.1150 6.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3518 -156.9650 -136.2579 -2.7532 11.7198 -4.1221

JOB |

Energies

Energy Value Units
SCF Done: -1358.20564969 Eh
Zero-point correction 0.419911 Eh
Thermal correction to Energy 0.445237 Eh
Thermal correction to Enthalpy 0.446181 Eh
Thermal correction to Gibbs Free Energy 0.362695 Eh
Sum of electronic and zero-point Energies -1357.785739 Eh
Sum of electronic and thermal Energies -1357.760413 Eh
Sum of electronic and thermal Enthalpies -1357.759469 Eh
Sum of electronic and thermal Free Energies -1357.842954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6509 4.7280 -2.8627 6.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1595 -149.1957 -146.3806 -6.8016 -9.2278 10.6334

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