GENERAL INFO

Title: 000067500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41227
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: -722.026172739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3585 0.4119 0.0000 2.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6193 -52.8617 -63.2467 -7.5976 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -722.026173600 Eh
Zero-point correction 0.100139 Eh
Thermal correction to Energy 0.106689 Eh
Thermal correction to Enthalpy 0.107634 Eh
Thermal correction to Gibbs Free Energy 0.068968 Eh
Sum of electronic and zero-point Energies -721.926034 Eh
Sum of electronic and thermal Energies -721.919484 Eh
Sum of electronic and thermal Enthalpies -721.918540 Eh
Sum of electronic and thermal Free Energies -721.957205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3924 -0.0837 0.0000 2.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8553 -50.9278 -63.2464 -6.8945 0.0000 -0.0002

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