GENERAL INFO

Title: 000289704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183181
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: -1270.80320292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8958 3.3018 0.0004 3.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9321 -109.7662 -142.3873 2.7752 0.0009 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1270.80320979 Eh
Zero-point correction 0.250143 Eh
Thermal correction to Energy 0.267530 Eh
Thermal correction to Enthalpy 0.268474 Eh
Thermal correction to Gibbs Free Energy 0.202501 Eh
Sum of electronic and zero-point Energies -1270.553067 Eh
Sum of electronic and thermal Energies -1270.535680 Eh
Sum of electronic and thermal Enthalpies -1270.534736 Eh
Sum of electronic and thermal Free Energies -1270.600709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7993 -3.3551 -0.0004 3.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2225 -110.3223 -142.3880 -3.7676 -0.0005 0.0045

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