GENERAL INFO

Title: 000155066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1239.93970508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0466 2.2315 0.2230 2.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3085 -125.0098 -144.9721 -3.5986 -0.7516 1.7376

JOB |

Energies

Energy Value Units
SCF Done: -1239.93968653 Eh
Zero-point correction 0.293189 Eh
Thermal correction to Energy 0.312164 Eh
Thermal correction to Enthalpy 0.313108 Eh
Thermal correction to Gibbs Free Energy 0.242227 Eh
Sum of electronic and zero-point Energies -1239.646498 Eh
Sum of electronic and thermal Energies -1239.627523 Eh
Sum of electronic and thermal Enthalpies -1239.626578 Eh
Sum of electronic and thermal Free Energies -1239.697459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0554 -2.2382 -0.0008 2.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0090 -124.2150 -145.1228 3.9679 0.0446 -0.1297

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