GENERAL INFO

Title: 000289705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N4S
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: -1270.80680685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5834 4.1830 -0.2491 4.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1930 -120.8147 -142.2041 -13.2247 0.5908 -1.0198

JOB |

Energies

Energy Value Units
SCF Done: -1270.80680051 Eh
Zero-point correction 0.250624 Eh
Thermal correction to Energy 0.268022 Eh
Thermal correction to Enthalpy 0.268966 Eh
Thermal correction to Gibbs Free Energy 0.203233 Eh
Sum of electronic and zero-point Energies -1270.556177 Eh
Sum of electronic and thermal Energies -1270.538779 Eh
Sum of electronic and thermal Enthalpies -1270.537834 Eh
Sum of electronic and thermal Free Energies -1270.603567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6220 -4.1755 -0.0101 4.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1924 -121.7173 -142.2517 -14.4638 0.0606 0.0440

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