GENERAL INFO

Title: 000257525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2S
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: -1161.49400823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0293 -0.0013 -0.0050 4.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5699 -109.5037 -132.5634 0.6856 -0.1185 1.4537

JOB |

Energies

Energy Value Units
SCF Done: -1161.49401190 Eh
Zero-point correction 0.241964 Eh
Thermal correction to Energy 0.257694 Eh
Thermal correction to Enthalpy 0.258639 Eh
Thermal correction to Gibbs Free Energy 0.198053 Eh
Sum of electronic and zero-point Energies -1161.252048 Eh
Sum of electronic and thermal Energies -1161.236318 Eh
Sum of electronic and thermal Enthalpies -1161.235373 Eh
Sum of electronic and thermal Free Energies -1161.295959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0294 -0.0217 -0.0056 4.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2406 -109.4229 -132.6550 -0.9364 0.0251 -0.0946

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