GENERAL INFO

Title: 000292693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NOS
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: -1027.93369292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0157 -4.3391 -1.0212 4.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9363 -104.1061 -100.8557 -3.3485 -2.2963 -5.2237

JOB |

Energies

Energy Value Units
SCF Done: -1027.93367743 Eh
Zero-point correction 0.183906 Eh
Thermal correction to Energy 0.196357 Eh
Thermal correction to Enthalpy 0.197301 Eh
Thermal correction to Gibbs Free Energy 0.144222 Eh
Sum of electronic and zero-point Energies -1027.749771 Eh
Sum of electronic and thermal Energies -1027.737321 Eh
Sum of electronic and thermal Enthalpies -1027.736376 Eh
Sum of electronic and thermal Free Energies -1027.789455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4313 -4.4120 -0.4665 4.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3346 -104.4970 -99.5181 -1.9942 -1.5659 -4.4393

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