GENERAL INFO

Title: 000295837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186738
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: -1216.71851674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3938 4.4654 0.4556 8.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4667 -128.7176 -135.1631 -15.1227 -2.6865 0.9052

JOB |

Energies

Energy Value Units
SCF Done: -1216.71850935 Eh
Zero-point correction 0.256830 Eh
Thermal correction to Energy 0.273710 Eh
Thermal correction to Enthalpy 0.274654 Eh
Thermal correction to Gibbs Free Energy 0.208792 Eh
Sum of electronic and zero-point Energies -1216.461679 Eh
Sum of electronic and thermal Energies -1216.444799 Eh
Sum of electronic and thermal Enthalpies -1216.443855 Eh
Sum of electronic and thermal Free Energies -1216.509718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3532 4.5421 0.3403 8.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6403 -128.9206 -135.2124 -15.7432 -2.9864 0.5663

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