GENERAL INFO

Title: 000054339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 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: -1163.85302462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0414 0.0352 -0.4391 2.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9217 -118.5910 -125.7545 0.4355 -8.4093 7.3310

JOB |

Energies

Energy Value Units
SCF Done: -1163.85302157 Eh
Zero-point correction 0.285640 Eh
Thermal correction to Energy 0.303197 Eh
Thermal correction to Enthalpy 0.304141 Eh
Thermal correction to Gibbs Free Energy 0.236198 Eh
Sum of electronic and zero-point Energies -1163.567381 Eh
Sum of electronic and thermal Energies -1163.549825 Eh
Sum of electronic and thermal Enthalpies -1163.548880 Eh
Sum of electronic and thermal Free Energies -1163.616824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0395 0.0351 0.4472 2.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0867 -118.3685 -125.9801 0.0075 -8.3653 -7.2650

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