GENERAL INFO

Title: 000288475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184128
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: -952.715806891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1343 2.0458 -2.3218 3.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3659 -100.2393 -98.2405 -0.6200 1.0992 -1.4044

JOB |

Energies

Energy Value Units
SCF Done: -952.715820926 Eh
Zero-point correction 0.176415 Eh
Thermal correction to Energy 0.188345 Eh
Thermal correction to Enthalpy 0.189289 Eh
Thermal correction to Gibbs Free Energy 0.137289 Eh
Sum of electronic and zero-point Energies -952.539406 Eh
Sum of electronic and thermal Energies -952.527476 Eh
Sum of electronic and thermal Enthalpies -952.526532 Eh
Sum of electronic and thermal Free Energies -952.578532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4484 -3.0628 -0.0934 3.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6474 -98.0249 -100.8415 -2.4784 -0.6309 -1.3491

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