GENERAL INFO

Title: 000106423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 4 O 4 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: -1881.59848195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7857 3.7342 1.0317 6.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2170 -206.1043 -213.5945 30.6739 9.6807 -9.4818

JOB |

Energies

Energy Value Units
SCF Done: -1881.59848973 Eh
Zero-point correction 0.416587 Eh
Thermal correction to Energy 0.448831 Eh
Thermal correction to Enthalpy 0.449775 Eh
Thermal correction to Gibbs Free Energy 0.347980 Eh
Sum of electronic and zero-point Energies -1881.181903 Eh
Sum of electronic and thermal Energies -1881.149659 Eh
Sum of electronic and thermal Enthalpies -1881.148715 Eh
Sum of electronic and thermal Free Energies -1881.250509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9565 -3.4075 1.1789 6.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0842 -200.6597 -213.9279 32.5560 -8.2322 9.0518

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