GENERAL INFO

Title: 000007673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4202
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: -722.038188058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8060 -0.0001 0.2318 3.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3169 -52.5241 -62.7944 -0.0005 0.0373 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -722.038183348 Eh
Zero-point correction 0.099521 Eh
Thermal correction to Energy 0.107216 Eh
Thermal correction to Enthalpy 0.108160 Eh
Thermal correction to Gibbs Free Energy 0.065360 Eh
Sum of electronic and zero-point Energies -721.938663 Eh
Sum of electronic and thermal Energies -721.930967 Eh
Sum of electronic and thermal Enthalpies -721.930023 Eh
Sum of electronic and thermal Free Energies -721.972824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8131 -0.0001 0.0001 3.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9453 -52.5240 -62.7991 0.0003 0.0163 0.0001

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