GENERAL INFO

Title: 000268528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163415
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: -951.827636608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8371 -5.2850 -0.5694 5.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8824 -85.5234 -91.9370 16.4477 1.9826 -1.0840

JOB |

Energies

Energy Value Units
SCF Done: -951.827636934 Eh
Zero-point correction 0.174197 Eh
Thermal correction to Energy 0.185161 Eh
Thermal correction to Enthalpy 0.186105 Eh
Thermal correction to Gibbs Free Energy 0.137378 Eh
Sum of electronic and zero-point Energies -951.653440 Eh
Sum of electronic and thermal Energies -951.642476 Eh
Sum of electronic and thermal Enthalpies -951.641532 Eh
Sum of electronic and thermal Free Energies -951.690259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7075 5.3216 0.6279 5.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8128 -84.9070 -91.9805 -15.6239 -2.1039 -1.0713

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