GENERAL INFO

Title: 000215044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2OS
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: -1237.81387389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8398 4.7991 -1.9317 5.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1448 -128.2525 -136.1894 1.7723 -2.1088 -3.2280

JOB |

Energies

Energy Value Units
SCF Done: -1237.81390289 Eh
Zero-point correction 0.265850 Eh
Thermal correction to Energy 0.283510 Eh
Thermal correction to Enthalpy 0.284454 Eh
Thermal correction to Gibbs Free Energy 0.218165 Eh
Sum of electronic and zero-point Energies -1237.548053 Eh
Sum of electronic and thermal Energies -1237.530393 Eh
Sum of electronic and thermal Enthalpies -1237.529449 Eh
Sum of electronic and thermal Free Energies -1237.595738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8558 -5.1710 -0.0027 5.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1230 -127.8710 -137.3576 -2.1440 0.0292 0.0049

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