GENERAL INFO

Title: 000135845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 2 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: -1353.40584125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6235 4.1191 -2.6128 4.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7023 -125.0076 -144.4068 -1.8564 5.2049 -1.4793

JOB |

Energies

Energy Value Units
SCF Done: -1353.40589123 Eh
Zero-point correction 0.321203 Eh
Thermal correction to Energy 0.342624 Eh
Thermal correction to Enthalpy 0.343568 Eh
Thermal correction to Gibbs Free Energy 0.268545 Eh
Sum of electronic and zero-point Energies -1353.084688 Eh
Sum of electronic and thermal Energies -1353.063268 Eh
Sum of electronic and thermal Enthalpies -1353.062323 Eh
Sum of electronic and thermal Free Energies -1353.137346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7822 -4.4844 -1.8600 4.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9966 -126.0060 -144.5352 -2.9239 -3.9952 -2.8273

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