GENERAL INFO

Title: 000235831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O3S
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: -1314.20073429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9182 -0.7604 1.4928 6.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3766 -114.7039 -133.1467 3.9009 -13.8424 1.6654

JOB |

Energies

Energy Value Units
SCF Done: -1314.20070816 Eh
Zero-point correction 0.303399 Eh
Thermal correction to Energy 0.325391 Eh
Thermal correction to Enthalpy 0.326335 Eh
Thermal correction to Gibbs Free Energy 0.249960 Eh
Sum of electronic and zero-point Energies -1313.897309 Eh
Sum of electronic and thermal Energies -1313.875317 Eh
Sum of electronic and thermal Enthalpies -1313.874373 Eh
Sum of electronic and thermal Free Energies -1313.950748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9164 0.2919 -1.6559 6.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3010 -114.4186 -133.8257 2.2790 -13.6290 1.3781

Report data Creative Commons License
This HTML file Creative Commons License