GENERAL INFO

Title: 000060713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 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: -1433.14510236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4536 2.9762 0.2907 3.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8026 -148.3243 -156.0389 -12.9391 -0.0060 -1.4029

JOB |

Energies

Energy Value Units
SCF Done: -1433.14509591 Eh
Zero-point correction 0.415144 Eh
Thermal correction to Energy 0.438512 Eh
Thermal correction to Enthalpy 0.439457 Eh
Thermal correction to Gibbs Free Energy 0.362452 Eh
Sum of electronic and zero-point Energies -1432.729951 Eh
Sum of electronic and thermal Energies -1432.706583 Eh
Sum of electronic and thermal Enthalpies -1432.705639 Eh
Sum of electronic and thermal Free Energies -1432.782644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3288 3.0678 -0.3589 3.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0810 -146.4312 -155.9815 13.3143 -0.8921 0.8037

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