GENERAL INFO

Title: 000148888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 2 O 6 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: -1633.00302780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5046 -3.1911 0.9372 3.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1534 -117.6022 -114.6303 -0.9451 10.6098 3.9888

JOB |

Energies

Energy Value Units
SCF Done: -1633.00299951 Eh
Zero-point correction 0.267942 Eh
Thermal correction to Energy 0.289690 Eh
Thermal correction to Enthalpy 0.290634 Eh
Thermal correction to Gibbs Free Energy 0.218965 Eh
Sum of electronic and zero-point Energies -1632.735058 Eh
Sum of electronic and thermal Energies -1632.713310 Eh
Sum of electronic and thermal Enthalpies -1632.712366 Eh
Sum of electronic and thermal Free Energies -1632.784035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7366 -2.3390 -0.6056 3.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7011 -124.4721 -111.4287 11.0613 5.4562 -5.7395

Report data Creative Commons License
This HTML file Creative Commons License