GENERAL INFO

Title: 000007222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 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: -722.035922543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0398 1.0740 0.0000 1.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2560 -57.8402 -63.2857 -1.2613 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -722.035916781 Eh
Zero-point correction 0.100111 Eh
Thermal correction to Energy 0.106637 Eh
Thermal correction to Enthalpy 0.107581 Eh
Thermal correction to Gibbs Free Energy 0.068994 Eh
Sum of electronic and zero-point Energies -721.935806 Eh
Sum of electronic and thermal Energies -721.929279 Eh
Sum of electronic and thermal Enthalpies -721.928335 Eh
Sum of electronic and thermal Free Energies -721.966923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8371 -1.2382 0.0000 1.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6605 -58.3763 -63.2854 -0.4777 0.0001 0.0001

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