GENERAL INFO

Title: 000208533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -1279.70159163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4886 5.4014 -1.6159 7.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7259 -133.4390 -133.7916 -13.4349 10.5150 5.7206

JOB |

Energies

Energy Value Units
SCF Done: -1279.70156746 Eh
Zero-point correction 0.364145 Eh
Thermal correction to Energy 0.387602 Eh
Thermal correction to Enthalpy 0.388546 Eh
Thermal correction to Gibbs Free Energy 0.308272 Eh
Sum of electronic and zero-point Energies -1279.337423 Eh
Sum of electronic and thermal Energies -1279.313966 Eh
Sum of electronic and thermal Enthalpies -1279.313022 Eh
Sum of electronic and thermal Free Energies -1279.393296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3434 6.0182 -2.1290 7.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5516 -137.3005 -134.7082 -7.4327 10.8791 8.0538

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