GENERAL INFO

Title: 000225109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NS
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: -1031.25708992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2645 0.1438 -1.0363 2.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5425 -97.5369 -112.1984 0.6271 -3.9056 1.0872

JOB |

Energies

Energy Value Units
SCF Done: -1031.25708529 Eh
Zero-point correction 0.235440 Eh
Thermal correction to Energy 0.249740 Eh
Thermal correction to Enthalpy 0.250685 Eh
Thermal correction to Gibbs Free Energy 0.192213 Eh
Sum of electronic and zero-point Energies -1031.021646 Eh
Sum of electronic and thermal Energies -1031.007345 Eh
Sum of electronic and thermal Enthalpies -1031.006401 Eh
Sum of electronic and thermal Free Energies -1031.064872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2425 -0.0361 1.0914 2.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0042 -97.5054 -111.9048 -0.1749 4.2258 0.7194

Report data Creative Commons License
This HTML file Creative Commons License