GENERAL INFO

Title: 000268525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NOS
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: -951.808599411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 3.1808 0.0131 3.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9593 -85.3073 -95.1718 -18.6761 -0.0226 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -951.808598907 Eh
Zero-point correction 0.171250 Eh
Thermal correction to Energy 0.183530 Eh
Thermal correction to Enthalpy 0.184474 Eh
Thermal correction to Gibbs Free Energy 0.131392 Eh
Sum of electronic and zero-point Energies -951.637348 Eh
Sum of electronic and thermal Energies -951.625069 Eh
Sum of electronic and thermal Enthalpies -951.624125 Eh
Sum of electronic and thermal Free Energies -951.677207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2068 -3.1744 0.0038 3.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5618 -84.0619 -95.1716 20.0189 -0.0161 0.0004

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