GENERAL INFO

Title: 000178681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 1 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: -2071.78933464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0913 -3.4189 -1.1482 4.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8041 -161.7699 -161.2385 18.1857 9.3886 -0.4097

JOB |

Energies

Energy Value Units
SCF Done: -2071.78932065 Eh
Zero-point correction 0.272448 Eh
Thermal correction to Energy 0.295379 Eh
Thermal correction to Enthalpy 0.296323 Eh
Thermal correction to Gibbs Free Energy 0.215098 Eh
Sum of electronic and zero-point Energies -2071.516873 Eh
Sum of electronic and thermal Energies -2071.493942 Eh
Sum of electronic and thermal Enthalpies -2071.492997 Eh
Sum of electronic and thermal Free Energies -2071.574222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4247 3.2911 -0.0676 4.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4998 -154.2698 -160.9851 18.8419 -3.3850 -0.7022

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