GENERAL INFO

Title: 000090151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 3 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: -1405.32626552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7237 -5.2703 -1.0366 5.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3865 -112.6783 -93.9341 14.2536 14.7706 2.7441

JOB |

Energies

Energy Value Units
SCF Done: -1405.32628085 Eh
Zero-point correction 0.210190 Eh
Thermal correction to Energy 0.229130 Eh
Thermal correction to Enthalpy 0.230075 Eh
Thermal correction to Gibbs Free Energy 0.159875 Eh
Sum of electronic and zero-point Energies -1405.116090 Eh
Sum of electronic and thermal Energies -1405.097150 Eh
Sum of electronic and thermal Enthalpies -1405.096206 Eh
Sum of electronic and thermal Free Energies -1405.166405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6792 5.3815 0.2018 5.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1796 -111.5723 -96.7905 19.7896 -11.9959 -6.1744

Report data Creative Commons License
This HTML file Creative Commons License