GENERAL INFO

Title: 000108735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -1541.53823058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0737 -6.5052 -0.8608 7.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9275 -124.4281 -129.6190 18.6223 5.4456 0.4756

JOB |

Energies

Energy Value Units
SCF Done: -1541.53826522 Eh
Zero-point correction 0.250218 Eh
Thermal correction to Energy 0.267952 Eh
Thermal correction to Enthalpy 0.268897 Eh
Thermal correction to Gibbs Free Energy 0.204911 Eh
Sum of electronic and zero-point Energies -1541.288047 Eh
Sum of electronic and thermal Energies -1541.270313 Eh
Sum of electronic and thermal Enthalpies -1541.269369 Eh
Sum of electronic and thermal Free Energies -1541.333355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3401 5.5768 -0.2150 7.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0870 -110.2523 -129.7253 -12.5401 -2.3222 -0.8717

Report data Creative Commons License
This HTML file Creative Commons License