GENERAL INFO

Title: 000016105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 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: -1258.36197724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0037 1.9123 -1.9782 4.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3317 -125.8265 -139.3840 1.2942 2.5235 2.7519

JOB |

Energies

Energy Value Units
SCF Done: -1258.36208513 Eh
Zero-point correction 0.331145 Eh
Thermal correction to Energy 0.349887 Eh
Thermal correction to Enthalpy 0.350832 Eh
Thermal correction to Gibbs Free Energy 0.284320 Eh
Sum of electronic and zero-point Energies -1258.030940 Eh
Sum of electronic and thermal Energies -1258.012198 Eh
Sum of electronic and thermal Enthalpies -1258.011254 Eh
Sum of electronic and thermal Free Energies -1258.077765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9024 1.9990 -2.0427 4.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3855 -125.9160 -139.5310 1.4159 2.2624 1.6251

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