GENERAL INFO

Title: 000280413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2S
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: -1202.17181430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7879 -5.5011 2.0981 5.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0401 -133.2523 -120.3794 7.2568 -9.9349 5.4013

JOB |

Energies

Energy Value Units
SCF Done: -1202.17178791 Eh
Zero-point correction 0.315385 Eh
Thermal correction to Energy 0.334119 Eh
Thermal correction to Enthalpy 0.335063 Eh
Thermal correction to Gibbs Free Energy 0.266525 Eh
Sum of electronic and zero-point Energies -1201.856403 Eh
Sum of electronic and thermal Energies -1201.837669 Eh
Sum of electronic and thermal Enthalpies -1201.836725 Eh
Sum of electronic and thermal Free Energies -1201.905263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0819 -5.3750 2.2862 5.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1278 -130.9196 -122.4585 -12.8346 1.3522 6.0298

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