GENERAL INFO

Title: 000152079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 4 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: -1558.75090758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 -4.3339 5.2649 6.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8342 -126.7630 -129.0918 -0.0434 -0.1058 0.6847

JOB |

Energies

Energy Value Units
SCF Done: -1558.75082355 Eh
Zero-point correction 0.269514 Eh
Thermal correction to Energy 0.289558 Eh
Thermal correction to Enthalpy 0.290503 Eh
Thermal correction to Gibbs Free Energy 0.217606 Eh
Sum of electronic and zero-point Energies -1558.481310 Eh
Sum of electronic and thermal Energies -1558.461265 Eh
Sum of electronic and thermal Enthalpies -1558.460321 Eh
Sum of electronic and thermal Free Energies -1558.533218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -6.7723 -0.7991 6.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8321 -128.1000 -127.0981 0.0135 -0.0607 -0.3457

Report data Creative Commons License
This HTML file Creative Commons License