GENERAL INFO

Title: 000215959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O3S
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: -1276.32732895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7769 -3.7862 -0.0156 4.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8913 -144.7972 -122.4995 4.2871 0.0512 -0.0644

JOB |

Energies

Energy Value Units
SCF Done: -1276.32735857 Eh
Zero-point correction 0.303060 Eh
Thermal correction to Energy 0.321928 Eh
Thermal correction to Enthalpy 0.322872 Eh
Thermal correction to Gibbs Free Energy 0.255085 Eh
Sum of electronic and zero-point Energies -1276.024298 Eh
Sum of electronic and thermal Energies -1276.005431 Eh
Sum of electronic and thermal Enthalpies -1276.004487 Eh
Sum of electronic and thermal Free Energies -1276.072274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8461 -3.7344 0.0156 4.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0106 -144.0839 -122.4998 -3.5007 0.0509 0.0614

Report data Creative Commons License
This HTML file Creative Commons License