GENERAL INFO

Title: 000178684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 S 4
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: -2394.65794381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3262 3.0052 -0.4799 6.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6214 -189.4554 -158.3187 -15.8737 -5.8815 -8.1934

JOB |

Energies

Energy Value Units
SCF Done: -2394.65788668 Eh
Zero-point correction 0.271660 Eh
Thermal correction to Energy 0.294495 Eh
Thermal correction to Enthalpy 0.295439 Eh
Thermal correction to Gibbs Free Energy 0.216000 Eh
Sum of electronic and zero-point Energies -2394.386227 Eh
Sum of electronic and thermal Energies -2394.363391 Eh
Sum of electronic and thermal Enthalpies -2394.362447 Eh
Sum of electronic and thermal Free Energies -2394.441886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1527 -3.3064 0.4012 6.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1184 -186.2285 -157.5633 19.9950 5.3566 -6.6662

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