GENERAL INFO

Title: 000062084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1434.33940306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4396 0.2396 1.3300 1.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7139 -148.0277 -157.4481 6.4540 -5.1900 7.7508

JOB |

Energies

Energy Value Units
SCF Done: -1434.33942068 Eh
Zero-point correction 0.430799 Eh
Thermal correction to Energy 0.458299 Eh
Thermal correction to Enthalpy 0.459243 Eh
Thermal correction to Gibbs Free Energy 0.368767 Eh
Sum of electronic and zero-point Energies -1433.908622 Eh
Sum of electronic and thermal Energies -1433.881121 Eh
Sum of electronic and thermal Enthalpies -1433.880177 Eh
Sum of electronic and thermal Free Energies -1433.970653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4302 -0.1945 1.3405 1.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2097 -148.3910 -156.7491 6.4341 5.2971 -7.7142

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