GENERAL INFO

Title: 000252882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2OS
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: -1160.53244213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0854 0.8121 0.0454 4.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8111 -124.6201 -113.3067 6.3966 0.4350 -0.1800

JOB |

Energies

Energy Value Units
SCF Done: -1160.53243511 Eh
Zero-point correction 0.234262 Eh
Thermal correction to Energy 0.249241 Eh
Thermal correction to Enthalpy 0.250185 Eh
Thermal correction to Gibbs Free Energy 0.191039 Eh
Sum of electronic and zero-point Energies -1160.298173 Eh
Sum of electronic and thermal Energies -1160.283194 Eh
Sum of electronic and thermal Enthalpies -1160.282250 Eh
Sum of electronic and thermal Free Energies -1160.341396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0580 0.9403 0.0028 4.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8880 -124.5585 -113.3075 -6.6936 -0.0128 -0.0439

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