GENERAL INFO

Title: 000058019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 2 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: -1321.30647474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9712 -3.9102 1.4240 6.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6193 -130.7089 -145.8694 7.1782 -2.5307 1.8036

JOB |

Energies

Energy Value Units
SCF Done: -1321.30631787 Eh
Zero-point correction 0.423083 Eh
Thermal correction to Energy 0.447827 Eh
Thermal correction to Enthalpy 0.448772 Eh
Thermal correction to Gibbs Free Energy 0.365840 Eh
Sum of electronic and zero-point Energies -1320.883235 Eh
Sum of electronic and thermal Energies -1320.858490 Eh
Sum of electronic and thermal Enthalpies -1320.857546 Eh
Sum of electronic and thermal Free Energies -1320.940477 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1351 1.0453 1.8141 6.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1200 -130.4954 -146.7640 -7.7544 1.0750 -0.4757

Report data Creative Commons License
This HTML file Creative Commons License