GENERAL INFO

Title: 000289928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5NS
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: -722.028451216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 3.2252 -0.0002 3.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9703 -59.0674 -63.2822 -0.0379 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -722.028429569 Eh
Zero-point correction 0.100076 Eh
Thermal correction to Energy 0.106587 Eh
Thermal correction to Enthalpy 0.107531 Eh
Thermal correction to Gibbs Free Energy 0.068973 Eh
Sum of electronic and zero-point Energies -721.928354 Eh
Sum of electronic and thermal Energies -721.921843 Eh
Sum of electronic and thermal Enthalpies -721.920899 Eh
Sum of electronic and thermal Free Energies -721.959456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5298 3.1818 -0.0002 3.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9785 -57.9722 -63.2820 0.8501 0.0001 0.0000

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