GENERAL INFO

Title: 000025819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 3 S 3
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: -2283.86495493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8317 -4.4112 0.6915 5.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8883 -203.3742 -185.3776 2.2380 2.6088 9.9928

JOB |

Energies

Energy Value Units
SCF Done: -2283.86495511 Eh
Zero-point correction 0.382808 Eh
Thermal correction to Energy 0.411634 Eh
Thermal correction to Enthalpy 0.412578 Eh
Thermal correction to Gibbs Free Energy 0.316200 Eh
Sum of electronic and zero-point Energies -2283.482148 Eh
Sum of electronic and thermal Energies -2283.453321 Eh
Sum of electronic and thermal Enthalpies -2283.452377 Eh
Sum of electronic and thermal Free Energies -2283.548755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1147 4.2320 0.5876 5.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5900 -204.2174 -184.3581 5.1583 -3.4728 -8.2188

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