GENERAL INFO

Title: 000116028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 2 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: -1508.04529461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3909 1.2158 -2.6327 3.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0799 -130.8748 -130.4876 2.6009 -2.5526 3.0252

JOB |

Energies

Energy Value Units
SCF Done: -1508.04527107 Eh
Zero-point correction 0.316042 Eh
Thermal correction to Energy 0.337457 Eh
Thermal correction to Enthalpy 0.338401 Eh
Thermal correction to Gibbs Free Energy 0.261655 Eh
Sum of electronic and zero-point Energies -1507.729229 Eh
Sum of electronic and thermal Energies -1507.707814 Eh
Sum of electronic and thermal Enthalpies -1507.706870 Eh
Sum of electronic and thermal Free Energies -1507.783616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2953 0.2779 -2.9634 3.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1945 -127.9851 -131.3103 -1.3019 6.2880 -3.3159

Report data Creative Commons License
This HTML file Creative Commons License