GENERAL INFO

Title: 000219186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NS
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: -1106.20685156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2246 -0.3457 -0.0125 0.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1002 -104.7037 -125.2880 0.0911 -0.1318 0.5534

JOB |

Energies

Energy Value Units
SCF Done: -1106.20685128 Eh
Zero-point correction 0.225785 Eh
Thermal correction to Energy 0.239885 Eh
Thermal correction to Enthalpy 0.240829 Eh
Thermal correction to Gibbs Free Energy 0.183850 Eh
Sum of electronic and zero-point Energies -1105.981066 Eh
Sum of electronic and thermal Energies -1105.966966 Eh
Sum of electronic and thermal Enthalpies -1105.966022 Eh
Sum of electronic and thermal Free Energies -1106.023002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 -0.3441 0.0024 0.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1344 -104.7807 -125.3034 -0.2751 -0.0015 0.0001

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