GENERAL INFO

Title: 000282095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O3S
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: -1315.39934617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2908 7.6082 0.9405 9.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7673 -139.5243 -134.2581 22.1768 -5.9989 0.2336

JOB |

Energies

Energy Value Units
SCF Done: -1315.39927504 Eh
Zero-point correction 0.328159 Eh
Thermal correction to Energy 0.348536 Eh
Thermal correction to Enthalpy 0.349481 Eh
Thermal correction to Gibbs Free Energy 0.276068 Eh
Sum of electronic and zero-point Energies -1315.071116 Eh
Sum of electronic and thermal Energies -1315.050739 Eh
Sum of electronic and thermal Enthalpies -1315.049795 Eh
Sum of electronic and thermal Free Energies -1315.123207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1429 5.4428 1.5522 9.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2342 -125.9610 -133.9776 15.2153 -3.9715 -2.3089

Report data Creative Commons License
This HTML file Creative Commons License