GENERAL INFO

Title: 000045324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 O 1 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: -1285.39982544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4819 6.1811 1.5963 6.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7150 -162.1843 -140.0262 -11.3260 -9.2244 -2.3824

JOB |

Energies

Energy Value Units
SCF Done: -1285.39976246 Eh
Zero-point correction 0.449007 Eh
Thermal correction to Energy 0.474644 Eh
Thermal correction to Enthalpy 0.475588 Eh
Thermal correction to Gibbs Free Energy 0.388862 Eh
Sum of electronic and zero-point Energies -1284.950755 Eh
Sum of electronic and thermal Energies -1284.925118 Eh
Sum of electronic and thermal Enthalpies -1284.924174 Eh
Sum of electronic and thermal Free Energies -1285.010901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3663 6.7522 -1.0835 6.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4666 -144.2785 -141.9465 -27.9489 1.6700 3.4233

Report data Creative Commons License
This HTML file Creative Commons License