GENERAL INFO

Title: 000105106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3 O 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: -1489.61328684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3391 -7.2624 -3.5775 8.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9061 -168.9737 -162.2787 23.4200 10.1396 -9.1970

JOB |

Energies

Energy Value Units
SCF Done: -1489.61328299 Eh
Zero-point correction 0.450843 Eh
Thermal correction to Energy 0.477707 Eh
Thermal correction to Enthalpy 0.478652 Eh
Thermal correction to Gibbs Free Energy 0.392169 Eh
Sum of electronic and zero-point Energies -1489.162440 Eh
Sum of electronic and thermal Energies -1489.135576 Eh
Sum of electronic and thermal Enthalpies -1489.134631 Eh
Sum of electronic and thermal Free Energies -1489.221114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2742 7.1147 -3.8690 8.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4283 -168.0862 -162.3534 20.8306 -9.3539 8.6931

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