GENERAL INFO

Title: 000003900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1900.96052434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4603 0.5565 3.9340 4.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4451 -213.9643 -193.0046 42.7937 -5.2138 2.5753

JOB |

Energies

Energy Value Units
SCF Done: -1900.96054487 Eh
Zero-point correction 0.417636 Eh
Thermal correction to Energy 0.449079 Eh
Thermal correction to Enthalpy 0.450024 Eh
Thermal correction to Gibbs Free Energy 0.349227 Eh
Sum of electronic and zero-point Energies -1900.542909 Eh
Sum of electronic and thermal Energies -1900.511465 Eh
Sum of electronic and thermal Enthalpies -1900.510521 Eh
Sum of electronic and thermal Free Energies -1900.611317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2548 -0.6052 4.0485 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6929 -212.0148 -192.9132 43.3667 5.5279 -5.7483

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