GENERAL INFO

Title: 000055524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 4 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: -1415.10460918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4335 -1.1456 0.3819 2.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8333 -134.6251 -149.9423 4.5811 4.0484 1.4621

JOB |

Energies

Energy Value Units
SCF Done: -1415.10455229 Eh
Zero-point correction 0.390964 Eh
Thermal correction to Energy 0.416197 Eh
Thermal correction to Enthalpy 0.417141 Eh
Thermal correction to Gibbs Free Energy 0.334178 Eh
Sum of electronic and zero-point Energies -1414.713588 Eh
Sum of electronic and thermal Energies -1414.688355 Eh
Sum of electronic and thermal Enthalpies -1414.687411 Eh
Sum of electronic and thermal Free Energies -1414.770374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3499 1.2685 0.4996 2.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6847 -134.6482 -149.4064 3.2250 -5.6182 -1.5175

Report data Creative Commons License
This HTML file Creative Commons License