GENERAL INFO

Title: 000057105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 6 O 2 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: -1805.22078164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8478 -1.5400 4.2143 4.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6867 -197.8302 -196.5053 6.9538 -13.0352 0.6948

JOB |

Energies

Energy Value Units
SCF Done: -1805.22065619 Eh
Zero-point correction 0.465945 Eh
Thermal correction to Energy 0.496129 Eh
Thermal correction to Enthalpy 0.497073 Eh
Thermal correction to Gibbs Free Energy 0.398983 Eh
Sum of electronic and zero-point Energies -1804.754711 Eh
Sum of electronic and thermal Energies -1804.724528 Eh
Sum of electronic and thermal Enthalpies -1804.723583 Eh
Sum of electronic and thermal Free Energies -1804.821673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0178 3.5263 2.7173 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6138 -192.4681 -200.4871 12.1964 7.7993 -1.1460

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