GENERAL INFO

Title: 000281091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NS
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: -956.345923116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6275 0.7339 0.3963 3.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2505 -90.2528 -101.8912 1.3221 -3.0979 1.4719

JOB |

Energies

Energy Value Units
SCF Done: -956.345905663 Eh
Zero-point correction 0.248505 Eh
Thermal correction to Energy 0.261280 Eh
Thermal correction to Enthalpy 0.262224 Eh
Thermal correction to Gibbs Free Energy 0.208379 Eh
Sum of electronic and zero-point Energies -956.097401 Eh
Sum of electronic and thermal Energies -956.084626 Eh
Sum of electronic and thermal Enthalpies -956.083682 Eh
Sum of electronic and thermal Free Energies -956.137526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6286 0.7465 0.3648 3.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2276 -90.0506 -102.0680 0.8820 -2.1882 -1.3046

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