GENERAL INFO

Title: 000251367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NS
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: -952.752380842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7238 2.1928 -0.8153 2.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4868 -87.9161 -98.5601 5.3721 -0.3659 -3.2606

JOB |

Energies

Energy Value Units
SCF Done: -952.752355455 Eh
Zero-point correction 0.179283 Eh
Thermal correction to Energy 0.190602 Eh
Thermal correction to Enthalpy 0.191546 Eh
Thermal correction to Gibbs Free Energy 0.141154 Eh
Sum of electronic and zero-point Energies -952.573073 Eh
Sum of electronic and thermal Energies -952.561754 Eh
Sum of electronic and thermal Enthalpies -952.560810 Eh
Sum of electronic and thermal Free Energies -952.611201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9733 -2.1247 0.1952 2.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5486 -85.2796 -99.5017 -5.4527 -0.2964 -0.5715

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