GENERAL INFO

Title: 000234592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3S
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: -1216.73604844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6094 -0.0986 5.0661 5.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4246 -117.2431 -138.9065 2.5737 17.9993 4.0597

JOB |

Energies

Energy Value Units
SCF Done: -1216.73609459 Eh
Zero-point correction 0.255318 Eh
Thermal correction to Energy 0.273770 Eh
Thermal correction to Enthalpy 0.274714 Eh
Thermal correction to Gibbs Free Energy 0.207116 Eh
Sum of electronic and zero-point Energies -1216.480777 Eh
Sum of electronic and thermal Energies -1216.462324 Eh
Sum of electronic and thermal Enthalpies -1216.461380 Eh
Sum of electronic and thermal Free Energies -1216.528978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6760 -2.3613 4.4594 5.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9581 -121.0680 -136.9953 10.2476 -14.1079 7.7231

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