GENERAL INFO

Title: 000021247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 4 O 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1843.20293715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8451 1.8895 4.7291 11.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2090 -160.9356 -165.2759 18.2188 43.0541 3.1014

JOB |

Energies

Energy Value Units
SCF Done: -1843.20272343 Eh
Zero-point correction 0.423267 Eh
Thermal correction to Energy 0.452885 Eh
Thermal correction to Enthalpy 0.453829 Eh
Thermal correction to Gibbs Free Energy 0.356451 Eh
Sum of electronic and zero-point Energies -1842.779457 Eh
Sum of electronic and thermal Energies -1842.749839 Eh
Sum of electronic and thermal Enthalpies -1842.748894 Eh
Sum of electronic and thermal Free Energies -1842.846273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8985 0.1412 3.8660 12.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9219 -162.8737 -173.9293 12.8971 35.8591 -1.6975

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