GENERAL INFO

Title: 000291075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182156
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: -956.328070865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4325 1.7777 -0.7519 2.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0407 -87.9668 -95.7799 -3.5212 -4.4417 2.5092

JOB |

Energies

Energy Value Units
SCF Done: -956.328086188 Eh
Zero-point correction 0.243820 Eh
Thermal correction to Energy 0.258245 Eh
Thermal correction to Enthalpy 0.259190 Eh
Thermal correction to Gibbs Free Energy 0.202318 Eh
Sum of electronic and zero-point Energies -956.084266 Eh
Sum of electronic and thermal Energies -956.069841 Eh
Sum of electronic and thermal Enthalpies -956.068897 Eh
Sum of electronic and thermal Free Energies -956.125768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5390 1.7887 0.4590 2.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8303 -88.7722 -94.4890 2.4879 -4.8254 -3.8466

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