GENERAL INFO

Title: 000182783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1940.07525013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3341 0.9674 -0.1087 10.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9798 -208.3087 -193.8553 38.2891 11.8987 -9.4329

JOB |

Energies

Energy Value Units
SCF Done: -1940.07526604 Eh
Zero-point correction 0.445802 Eh
Thermal correction to Energy 0.478194 Eh
Thermal correction to Enthalpy 0.479138 Eh
Thermal correction to Gibbs Free Energy 0.378621 Eh
Sum of electronic and zero-point Energies -1939.629464 Eh
Sum of electronic and thermal Energies -1939.597072 Eh
Sum of electronic and thermal Enthalpies -1939.596128 Eh
Sum of electronic and thermal Free Energies -1939.696645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3495 -0.7807 -0.1435 10.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0306 -210.3565 -192.3564 -40.5661 -9.5036 -7.6496

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