GENERAL INFO

Title: 000069809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 2 O 2 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: -973.845862908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1539 5.5203 3.4267 6.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9281 -93.1541 -93.9376 0.3388 -0.6078 -2.6343

JOB |

Energies

Energy Value Units
SCF Done: -973.845852148 Eh
Zero-point correction 0.280568 Eh
Thermal correction to Energy 0.298620 Eh
Thermal correction to Enthalpy 0.299564 Eh
Thermal correction to Gibbs Free Energy 0.231687 Eh
Sum of electronic and zero-point Energies -973.565284 Eh
Sum of electronic and thermal Energies -973.547232 Eh
Sum of electronic and thermal Enthalpies -973.546288 Eh
Sum of electronic and thermal Free Energies -973.614165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0840 -6.4987 -0.0108 6.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9274 -96.5160 -91.3645 0.0529 0.6231 0.0054

Report data Creative Commons License
This HTML file Creative Commons License