GENERAL INFO

Title: 000085919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 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: -875.643026864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7930 0.5975 -0.7145 1.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6020 -72.0189 -80.7950 -0.5245 -0.8130 0.7601

JOB |

Energies

Energy Value Units
SCF Done: -875.643043721 Eh
Zero-point correction 0.160002 Eh
Thermal correction to Energy 0.170418 Eh
Thermal correction to Enthalpy 0.171363 Eh
Thermal correction to Gibbs Free Energy 0.123149 Eh
Sum of electronic and zero-point Energies -875.483042 Eh
Sum of electronic and thermal Energies -875.472625 Eh
Sum of electronic and thermal Enthalpies -875.471681 Eh
Sum of electronic and thermal Free Energies -875.519895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8410 -0.5291 0.7138 1.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9051 -71.6342 -80.6855 0.9627 0.9042 0.8290

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