GENERAL INFO

Title: 000076832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -799.325358946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8847 2.4747 -0.0655 2.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1471 -66.3013 -76.6189 -0.1698 0.2465 -0.1588

JOB |

Energies

Energy Value Units
SCF Done: -799.325318061 Eh
Zero-point correction 0.133037 Eh
Thermal correction to Energy 0.141770 Eh
Thermal correction to Enthalpy 0.142714 Eh
Thermal correction to Gibbs Free Energy 0.098286 Eh
Sum of electronic and zero-point Energies -799.192281 Eh
Sum of electronic and thermal Energies -799.183548 Eh
Sum of electronic and thermal Enthalpies -799.182604 Eh
Sum of electronic and thermal Free Energies -799.227032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0464 2.4118 0.0033 2.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7545 -65.5918 -76.6235 0.0044 0.0015 -0.0031

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