GENERAL INFO

Title: 000114745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90075
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: -1206.68042193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4778 -0.0785 2.4667 4.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7583 -133.1864 -131.5645 -0.7770 11.7253 2.3534

JOB |

Energies

Energy Value Units
SCF Done: -1206.68051386 Eh
Zero-point correction 0.383295 Eh
Thermal correction to Energy 0.402042 Eh
Thermal correction to Enthalpy 0.402986 Eh
Thermal correction to Gibbs Free Energy 0.335800 Eh
Sum of electronic and zero-point Energies -1206.297219 Eh
Sum of electronic and thermal Energies -1206.278472 Eh
Sum of electronic and thermal Enthalpies -1206.277528 Eh
Sum of electronic and thermal Free Energies -1206.344713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8267 -0.2474 1.8656 4.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8612 -133.5852 -127.5573 1.5012 -6.5216 -0.4534

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