GENERAL INFO

Title: 000149569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1919.97497936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4374 3.2691 -1.0943 4.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.8025 -184.3516 -204.3403 19.3080 4.5872 -2.7751

JOB |

Energies

Energy Value Units
SCF Done: -1919.97490995 Eh
Zero-point correction 0.440336 Eh
Thermal correction to Energy 0.473809 Eh
Thermal correction to Enthalpy 0.474753 Eh
Thermal correction to Gibbs Free Energy 0.369670 Eh
Sum of electronic and zero-point Energies -1919.534573 Eh
Sum of electronic and thermal Energies -1919.501101 Eh
Sum of electronic and thermal Enthalpies -1919.500157 Eh
Sum of electronic and thermal Free Energies -1919.605240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4009 3.4019 0.7002 4.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.3832 -181.4555 -205.8488 -20.0898 12.8629 0.9929

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