GENERAL INFO

Title: 000241358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2S
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: -1278.33309449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1050 -5.5209 2.7114 6.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9475 -129.3799 -141.1445 -8.0728 2.0516 9.5204

JOB |

Energies

Energy Value Units
SCF Done: -1278.33308243 Eh
Zero-point correction 0.326678 Eh
Thermal correction to Energy 0.348861 Eh
Thermal correction to Enthalpy 0.349805 Eh
Thermal correction to Gibbs Free Energy 0.273164 Eh
Sum of electronic and zero-point Energies -1278.006404 Eh
Sum of electronic and thermal Energies -1277.984222 Eh
Sum of electronic and thermal Enthalpies -1277.983277 Eh
Sum of electronic and thermal Free Energies -1278.059919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4482 -5.9494 -2.4655 6.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1463 -132.6353 -140.2877 5.4051 1.7995 -9.6520

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