GENERAL INFO

Title: 000118509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1391.48342485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3862 -0.9366 3.1657 4.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9485 -163.9291 -140.6563 6.3307 -1.8888 -3.7371

JOB |

Energies

Energy Value Units
SCF Done: -1391.48337532 Eh
Zero-point correction 0.329680 Eh
Thermal correction to Energy 0.350417 Eh
Thermal correction to Enthalpy 0.351361 Eh
Thermal correction to Gibbs Free Energy 0.276161 Eh
Sum of electronic and zero-point Energies -1391.153695 Eh
Sum of electronic and thermal Energies -1391.132958 Eh
Sum of electronic and thermal Enthalpies -1391.132014 Eh
Sum of electronic and thermal Free Energies -1391.207215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4583 -0.3355 -3.2320 4.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4422 -163.6838 -140.5176 -6.9281 -2.9493 1.1496

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