GENERAL INFO

Title: 000212296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125459
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: -1353.36675635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6755 -0.1599 -2.3505 6.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1704 -141.6745 -132.3511 6.7794 17.5669 -0.3011

JOB |

Energies

Energy Value Units
SCF Done: -1353.36681374 Eh
Zero-point correction 0.320329 Eh
Thermal correction to Energy 0.341962 Eh
Thermal correction to Enthalpy 0.342906 Eh
Thermal correction to Gibbs Free Energy 0.265670 Eh
Sum of electronic and zero-point Energies -1353.046485 Eh
Sum of electronic and thermal Energies -1353.024852 Eh
Sum of electronic and thermal Enthalpies -1353.023908 Eh
Sum of electronic and thermal Free Energies -1353.101144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8334 1.6967 -0.9269 6.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5065 -137.5910 -141.1937 13.2076 -1.9339 -4.0774

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