GENERAL INFO

Title: 000250320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30N2S3
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: -2234.55697705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -2.4253 0.0281 2.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5147 -196.1256 -190.7177 -0.0410 -3.8770 0.0951

JOB |

Energies

Energy Value Units
SCF Done: -2234.55698812 Eh
Zero-point correction 0.488065 Eh
Thermal correction to Energy 0.515271 Eh
Thermal correction to Enthalpy 0.516215 Eh
Thermal correction to Gibbs Free Energy 0.427991 Eh
Sum of electronic and zero-point Energies -2234.068923 Eh
Sum of electronic and thermal Energies -2234.041717 Eh
Sum of electronic and thermal Enthalpies -2234.040773 Eh
Sum of electronic and thermal Free Energies -2234.128997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -2.4253 0.0110 2.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4264 -194.9117 -190.8047 -0.0233 -3.8624 -0.0112

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