GENERAL INFO

Title: 000198028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 3 S 1
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: -1353.61793500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3887 0.5470 -0.9118 1.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0667 -137.1521 -143.1444 4.7633 13.3340 -4.9217

JOB |

Energies

Energy Value Units
SCF Done: -1353.61776481 Eh
Zero-point correction 0.339219 Eh
Thermal correction to Energy 0.359039 Eh
Thermal correction to Enthalpy 0.359983 Eh
Thermal correction to Gibbs Free Energy 0.286368 Eh
Sum of electronic and zero-point Energies -1353.278546 Eh
Sum of electronic and thermal Energies -1353.258726 Eh
Sum of electronic and thermal Enthalpies -1353.257781 Eh
Sum of electronic and thermal Free Energies -1353.331397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3176 0.5339 1.0170 1.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1198 -146.5245 -134.7274 -14.0175 -3.9704 -1.1657

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