GENERAL INFO

Title: 000125804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 O 7 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: -1634.60713466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0742 2.2926 -2.3551 3.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7276 -144.2311 -157.9424 22.8930 -7.9808 4.9731

JOB |

Energies

Energy Value Units
SCF Done: -1634.60705897 Eh
Zero-point correction 0.375747 Eh
Thermal correction to Energy 0.404610 Eh
Thermal correction to Enthalpy 0.405554 Eh
Thermal correction to Gibbs Free Energy 0.309295 Eh
Sum of electronic and zero-point Energies -1634.231312 Eh
Sum of electronic and thermal Energies -1634.202449 Eh
Sum of electronic and thermal Enthalpies -1634.201505 Eh
Sum of electronic and thermal Free Energies -1634.297764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2279 2.5776 1.9499 3.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2819 -148.6772 -155.8413 -24.5709 -4.0584 -7.1966

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