GENERAL INFO

Title: 000043782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 O 4 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: -1277.79577635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9280 3.4284 5.3384 6.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1825 -125.0335 -123.7494 0.1184 -11.2475 -2.8553

JOB |

Energies

Energy Value Units
SCF Done: -1277.79584972 Eh
Zero-point correction 0.336109 Eh
Thermal correction to Energy 0.359797 Eh
Thermal correction to Enthalpy 0.360741 Eh
Thermal correction to Gibbs Free Energy 0.278183 Eh
Sum of electronic and zero-point Energies -1277.459741 Eh
Sum of electronic and thermal Energies -1277.436053 Eh
Sum of electronic and thermal Enthalpies -1277.435108 Eh
Sum of electronic and thermal Free Energies -1277.517667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1579 2.9485 5.4925 6.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3239 -125.0990 -121.7713 0.5454 -12.0587 -3.5375

Report data Creative Commons License
This HTML file Creative Commons License