GENERAL INFO

Title: 000259419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NS
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: -994.399819715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5857 0.3198 0.9571 3.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5992 -99.6881 -102.3108 -2.9265 -3.0835 -0.2778

JOB |

Energies

Energy Value Units
SCF Done: -994.399814754 Eh
Zero-point correction 0.250706 Eh
Thermal correction to Energy 0.266208 Eh
Thermal correction to Enthalpy 0.267152 Eh
Thermal correction to Gibbs Free Energy 0.205049 Eh
Sum of electronic and zero-point Energies -994.149108 Eh
Sum of electronic and thermal Energies -994.133607 Eh
Sum of electronic and thermal Enthalpies -994.132663 Eh
Sum of electronic and thermal Free Energies -994.194766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5974 0.8955 0.3697 3.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9467 -101.3967 -100.2697 -4.5949 1.2132 -1.2535

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