GENERAL INFO

Title: 000050345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: -1844.86254909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1527 -3.4774 -7.4906 9.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.1490 -187.2251 -189.6024 -7.3127 -44.3722 -24.0787

JOB |

Energies

Energy Value Units
SCF Done: -1844.86254329 Eh
Zero-point correction 0.437972 Eh
Thermal correction to Energy 0.469700 Eh
Thermal correction to Enthalpy 0.470644 Eh
Thermal correction to Gibbs Free Energy 0.369800 Eh
Sum of electronic and zero-point Energies -1844.424572 Eh
Sum of electronic and thermal Energies -1844.392844 Eh
Sum of electronic and thermal Enthalpies -1844.391899 Eh
Sum of electronic and thermal Free Energies -1844.492743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0955 -2.1673 7.9982 9.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4653 -163.1612 -211.1826 -17.0771 35.4331 -5.3042

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