GENERAL INFO

Title: 000145965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1205.88793704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5366 -1.9872 1.0716 2.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1573 -102.2754 -129.5479 5.0103 -0.9774 6.2237

JOB |

Energies

Energy Value Units
SCF Done: -1205.88783545 Eh
Zero-point correction 0.372023 Eh
Thermal correction to Energy 0.392059 Eh
Thermal correction to Enthalpy 0.393003 Eh
Thermal correction to Gibbs Free Energy 0.322538 Eh
Sum of electronic and zero-point Energies -1205.515812 Eh
Sum of electronic and thermal Energies -1205.495776 Eh
Sum of electronic and thermal Enthalpies -1205.494832 Eh
Sum of electronic and thermal Free Energies -1205.565298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3827 0.5566 1.8221 1.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4440 -103.2418 -129.0659 1.8720 3.1134 6.8227

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