GENERAL INFO

Title: 000221053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NOS
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: -875.646629440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0587 -2.6841 -0.7418 4.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6154 -73.4954 -79.2186 0.3321 -11.2037 -7.2678

JOB |

Energies

Energy Value Units
SCF Done: -875.646600981 Eh
Zero-point correction 0.156538 Eh
Thermal correction to Energy 0.168807 Eh
Thermal correction to Enthalpy 0.169751 Eh
Thermal correction to Gibbs Free Energy 0.116961 Eh
Sum of electronic and zero-point Energies -875.490063 Eh
Sum of electronic and thermal Energies -875.477794 Eh
Sum of electronic and thermal Enthalpies -875.476850 Eh
Sum of electronic and thermal Free Energies -875.529640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7565 2.8784 -1.3538 4.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0510 -72.0643 -82.8248 1.1595 11.1615 7.5370

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