GENERAL INFO

Title: 000248183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N2S3
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: -2267.79878905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3261 -2.2076 -0.7526 3.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5570 -195.5470 -195.9252 9.8059 -5.8802 8.9287

JOB |

Energies

Energy Value Units
SCF Done: -2267.79866467 Eh
Zero-point correction 0.397640 Eh
Thermal correction to Energy 0.426136 Eh
Thermal correction to Enthalpy 0.427080 Eh
Thermal correction to Gibbs Free Energy 0.328600 Eh
Sum of electronic and zero-point Energies -2267.401025 Eh
Sum of electronic and thermal Energies -2267.372529 Eh
Sum of electronic and thermal Enthalpies -2267.371584 Eh
Sum of electronic and thermal Free Energies -2267.470064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0458 2.3428 1.0847 3.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8173 -200.4671 -193.4442 -5.0142 2.9088 8.7085

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