GENERAL INFO

Title: 000096780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 S 1
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: -1033.63893247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8922 -0.1581 1.4015 3.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9727 -97.0958 -117.3887 -0.1216 -7.3645 0.4475

JOB |

Energies

Energy Value Units
SCF Done: -1033.63892723 Eh
Zero-point correction 0.277912 Eh
Thermal correction to Energy 0.295004 Eh
Thermal correction to Enthalpy 0.295948 Eh
Thermal correction to Gibbs Free Energy 0.228088 Eh
Sum of electronic and zero-point Energies -1033.361015 Eh
Sum of electronic and thermal Energies -1033.343924 Eh
Sum of electronic and thermal Enthalpies -1033.342979 Eh
Sum of electronic and thermal Free Energies -1033.410839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8956 0.1324 -1.3972 3.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2763 -97.0852 -117.1935 0.0969 7.3358 0.2253

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