GENERAL INFO

Title: 000029285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1206.67857135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0512 0.4453 0.0649 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4294 -124.3882 -138.7317 -9.1720 1.2059 -1.1212

JOB |

Energies

Energy Value Units
SCF Done: -1206.67851114 Eh
Zero-point correction 0.380405 Eh
Thermal correction to Energy 0.401081 Eh
Thermal correction to Enthalpy 0.402025 Eh
Thermal correction to Gibbs Free Energy 0.328891 Eh
Sum of electronic and zero-point Energies -1206.298106 Eh
Sum of electronic and thermal Energies -1206.277430 Eh
Sum of electronic and thermal Enthalpies -1206.276486 Eh
Sum of electronic and thermal Free Energies -1206.349620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8986 -0.8965 -0.0298 2.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3842 -128.9379 -138.4927 7.9955 -2.2843 -1.6937

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