GENERAL INFO

Title: 000290221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2OS
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: -1199.74260067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6327 5.4182 -0.5240 5.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0902 -132.9810 -123.9641 -2.2128 3.2595 -6.5208

JOB |

Energies

Energy Value Units
SCF Done: -1199.74258847 Eh
Zero-point correction 0.261228 Eh
Thermal correction to Energy 0.278969 Eh
Thermal correction to Enthalpy 0.279913 Eh
Thermal correction to Gibbs Free Energy 0.213511 Eh
Sum of electronic and zero-point Energies -1199.481361 Eh
Sum of electronic and thermal Energies -1199.463619 Eh
Sum of electronic and thermal Enthalpies -1199.462675 Eh
Sum of electronic and thermal Free Energies -1199.529078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7442 -5.1941 -1.5810 5.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4680 -137.2884 -121.8062 -3.8794 -3.7705 4.0218

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