GENERAL INFO

Title: 000045927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31602
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: -1206.65291432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1464 -0.2567 0.9622 1.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2891 -130.1846 -132.6726 2.9650 -1.6788 -6.3062

JOB |

Energies

Energy Value Units
SCF Done: -1206.65286493 Eh
Zero-point correction 0.377626 Eh
Thermal correction to Energy 0.399607 Eh
Thermal correction to Enthalpy 0.400551 Eh
Thermal correction to Gibbs Free Energy 0.324141 Eh
Sum of electronic and zero-point Energies -1206.275239 Eh
Sum of electronic and thermal Energies -1206.253258 Eh
Sum of electronic and thermal Enthalpies -1206.252314 Eh
Sum of electronic and thermal Free Energies -1206.328724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9239 -0.2764 -1.1728 1.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1189 -125.8703 -132.2650 -5.1679 -2.3787 -5.0904

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