GENERAL INFO

Title: 000179269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 2 S 5
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: -2583.17468437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3080 6.9166 -0.8066 7.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8815 -142.4492 -146.6911 0.0527 10.5058 1.0592

JOB |

Energies

Energy Value Units
SCF Done: -2583.17468147 Eh
Zero-point correction 0.218933 Eh
Thermal correction to Energy 0.240744 Eh
Thermal correction to Enthalpy 0.241688 Eh
Thermal correction to Gibbs Free Energy 0.166876 Eh
Sum of electronic and zero-point Energies -2582.955748 Eh
Sum of electronic and thermal Energies -2582.933937 Eh
Sum of electronic and thermal Enthalpies -2582.932993 Eh
Sum of electronic and thermal Free Energies -2583.007806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8245 0.9748 -1.6352 7.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7958 -129.3662 -145.9389 2.2673 4.2429 10.7529

Report data Creative Commons License
This HTML file Creative Commons License