GENERAL INFO

Title: 000036817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 1 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: -1278.28673965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2116 -0.1558 -0.0014 2.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0946 -145.2934 -130.0910 -6.7938 0.2358 0.1526

JOB |

Energies

Energy Value Units
SCF Done: -1278.28670852 Eh
Zero-point correction 0.316963 Eh
Thermal correction to Energy 0.336074 Eh
Thermal correction to Enthalpy 0.337018 Eh
Thermal correction to Gibbs Free Energy 0.268267 Eh
Sum of electronic and zero-point Energies -1277.969745 Eh
Sum of electronic and thermal Energies -1277.950635 Eh
Sum of electronic and thermal Enthalpies -1277.949691 Eh
Sum of electronic and thermal Free Energies -1278.018442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2152 -0.0997 -0.0109 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6231 -144.9022 -130.0961 -7.6486 0.0596 -0.3296

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