GENERAL INFO

Title: 000216728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2S
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: -1166.20827159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4005 0.3810 -2.0126 2.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1331 -119.3136 -125.1286 -1.9094 -0.2863 -1.2141

JOB |

Energies

Energy Value Units
SCF Done: -1166.20822764 Eh
Zero-point correction 0.331361 Eh
Thermal correction to Energy 0.349388 Eh
Thermal correction to Enthalpy 0.350333 Eh
Thermal correction to Gibbs Free Energy 0.283435 Eh
Sum of electronic and zero-point Energies -1165.876866 Eh
Sum of electronic and thermal Energies -1165.858839 Eh
Sum of electronic and thermal Enthalpies -1165.857895 Eh
Sum of electronic and thermal Free Energies -1165.924792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9888 -0.4063 -1.7929 2.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8983 -115.4196 -124.7816 0.6545 -0.0085 -0.8460

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