GENERAL INFO

Title: 000210282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 1 O 3 S 2
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: -1586.75563599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2793 -0.4565 0.9465 5.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8180 -129.9255 -136.5278 -7.2404 5.0648 3.1333

JOB |

Energies

Energy Value Units
SCF Done: -1586.75554598 Eh
Zero-point correction 0.389098 Eh
Thermal correction to Energy 0.412718 Eh
Thermal correction to Enthalpy 0.413662 Eh
Thermal correction to Gibbs Free Energy 0.330978 Eh
Sum of electronic and zero-point Energies -1586.366448 Eh
Sum of electronic and thermal Energies -1586.342828 Eh
Sum of electronic and thermal Enthalpies -1586.341884 Eh
Sum of electronic and thermal Free Energies -1586.424568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2741 0.0317 -1.0750 5.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7242 -128.8006 -137.7908 4.9018 -7.2096 -0.5626

Report data Creative Commons License
This HTML file Creative Commons License