GENERAL INFO

Title: 000121945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -1562.39066501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7700 7.4826 2.4920 7.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9433 -188.7435 -155.5763 3.7986 3.7065 -3.2996

JOB |

Energies

Energy Value Units
SCF Done: -1562.39062155 Eh
Zero-point correction 0.409191 Eh
Thermal correction to Energy 0.436945 Eh
Thermal correction to Enthalpy 0.437890 Eh
Thermal correction to Gibbs Free Energy 0.350029 Eh
Sum of electronic and zero-point Energies -1561.981431 Eh
Sum of electronic and thermal Energies -1561.953676 Eh
Sum of electronic and thermal Enthalpies -1561.952732 Eh
Sum of electronic and thermal Free Energies -1562.040593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2704 1.1676 -2.9278 7.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8030 -149.5043 -156.9915 16.2768 -4.8041 3.8641

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