GENERAL INFO

Title: 000184286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1864.13346977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2805 6.1604 -0.5417 6.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2287 -151.3498 -185.2242 0.1591 1.5652 6.6627

JOB |

Energies

Energy Value Units
SCF Done: -1864.13318468 Eh
Zero-point correction 0.435164 Eh
Thermal correction to Energy 0.466685 Eh
Thermal correction to Enthalpy 0.467630 Eh
Thermal correction to Gibbs Free Energy 0.369826 Eh
Sum of electronic and zero-point Energies -1863.698021 Eh
Sum of electronic and thermal Energies -1863.666499 Eh
Sum of electronic and thermal Enthalpies -1863.665555 Eh
Sum of electronic and thermal Free Energies -1863.763359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9663 -5.3468 2.7232 6.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2624 -161.4348 -186.5463 18.5325 -5.9057 -3.0047

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