GENERAL INFO

Title: 000171362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 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: -1993.13699151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4417 2.4186 6.3354 8.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6064 -208.1989 -213.8134 -28.2365 27.8619 -1.8717

JOB |

Energies

Energy Value Units
SCF Done: -1993.13698370 Eh
Zero-point correction 0.418198 Eh
Thermal correction to Energy 0.450699 Eh
Thermal correction to Enthalpy 0.451643 Eh
Thermal correction to Gibbs Free Energy 0.346501 Eh
Sum of electronic and zero-point Energies -1992.718786 Eh
Sum of electronic and thermal Energies -1992.686285 Eh
Sum of electronic and thermal Enthalpies -1992.685341 Eh
Sum of electronic and thermal Free Energies -1992.790483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7235 2.1979 -6.2106 8.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7134 -208.3812 -212.1147 28.2506 31.4585 3.0616

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