GENERAL INFO

Title: 000210319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 7 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: -1327.31050203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4505 6.6636 1.0534 8.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5535 -126.9303 -133.0854 8.0606 15.7116 10.5385

JOB |

Energies

Energy Value Units
SCF Done: -1327.31045911 Eh
Zero-point correction 0.371103 Eh
Thermal correction to Energy 0.394427 Eh
Thermal correction to Enthalpy 0.395372 Eh
Thermal correction to Gibbs Free Energy 0.317257 Eh
Sum of electronic and zero-point Energies -1326.939356 Eh
Sum of electronic and thermal Energies -1326.916032 Eh
Sum of electronic and thermal Enthalpies -1326.915087 Eh
Sum of electronic and thermal Free Energies -1326.993202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8921 1.6992 0.3969 8.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9020 -139.8288 -137.6169 -8.5199 15.1696 3.9507

Report data Creative Commons License
This HTML file Creative Commons License