GENERAL INFO

Title: 000142386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -800.552373726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3027 -0.5592 -0.4072 4.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9055 -65.2490 -74.9491 -1.6852 -0.3016 0.4440

JOB |

Energies

Energy Value Units
SCF Done: -800.552354263 Eh
Zero-point correction 0.153442 Eh
Thermal correction to Energy 0.163925 Eh
Thermal correction to Enthalpy 0.164869 Eh
Thermal correction to Gibbs Free Energy 0.115859 Eh
Sum of electronic and zero-point Energies -800.398912 Eh
Sum of electronic and thermal Energies -800.388429 Eh
Sum of electronic and thermal Enthalpies -800.387485 Eh
Sum of electronic and thermal Free Energies -800.436496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3233 0.5470 0.0560 4.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9006 -65.2293 -74.9696 1.4240 -0.2683 0.0027

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