GENERAL INFO

Title: 000274608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H16N2S
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: -1506.34587605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2826 -0.1293 -1.0107 1.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5077 -154.0980 -173.3743 -4.8056 -0.4696 0.9683

JOB |

Energies

Energy Value Units
SCF Done: -1506.34585401 Eh
Zero-point correction 0.338186 Eh
Thermal correction to Energy 0.359929 Eh
Thermal correction to Enthalpy 0.360873 Eh
Thermal correction to Gibbs Free Energy 0.285470 Eh
Sum of electronic and zero-point Energies -1506.007668 Eh
Sum of electronic and thermal Energies -1505.985925 Eh
Sum of electronic and thermal Enthalpies -1505.984981 Eh
Sum of electronic and thermal Free Energies -1506.060384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3124 0.1815 0.9939 1.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9490 -153.7832 -173.4006 4.9927 0.9976 -0.0707

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