GENERAL INFO

Title: 000156544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 O 4 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: -1563.71465447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1865 0.2117 1.0165 1.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9608 -176.0849 -161.0477 7.7257 -0.9094 10.4000

JOB |

Energies

Energy Value Units
SCF Done: -1563.71460754 Eh
Zero-point correction 0.432073 Eh
Thermal correction to Energy 0.459799 Eh
Thermal correction to Enthalpy 0.460743 Eh
Thermal correction to Gibbs Free Energy 0.370079 Eh
Sum of electronic and zero-point Energies -1563.282534 Eh
Sum of electronic and thermal Energies -1563.254809 Eh
Sum of electronic and thermal Enthalpies -1563.253864 Eh
Sum of electronic and thermal Free Energies -1563.344528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1941 0.3216 -0.9857 1.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2432 -173.3581 -163.6399 -8.9119 -2.8059 -11.7536

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