GENERAL INFO

Title: 000213138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O2S
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: -1353.33135032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6595 -5.2007 1.6574 5.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6502 -147.5658 -139.7452 -6.7416 1.6653 1.6579

JOB |

Energies

Energy Value Units
SCF Done: -1353.33134371 Eh
Zero-point correction 0.320996 Eh
Thermal correction to Energy 0.341868 Eh
Thermal correction to Enthalpy 0.342812 Eh
Thermal correction to Gibbs Free Energy 0.266752 Eh
Sum of electronic and zero-point Energies -1353.010347 Eh
Sum of electronic and thermal Energies -1352.989476 Eh
Sum of electronic and thermal Enthalpies -1352.988532 Eh
Sum of electronic and thermal Free Energies -1353.064592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4512 -5.5074 -0.3271 5.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4942 -148.0597 -139.0729 6.1272 -2.0476 -0.1041

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