GENERAL INFO

Title: 000292545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2S
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: -1274.74707147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9012 7.6756 2.5475 8.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0734 -132.1162 -115.4651 -23.3546 -11.2816 -0.5947

JOB |

Energies

Energy Value Units
SCF Done: -1274.74704613 Eh
Zero-point correction 0.263570 Eh
Thermal correction to Energy 0.282352 Eh
Thermal correction to Enthalpy 0.283296 Eh
Thermal correction to Gibbs Free Energy 0.214988 Eh
Sum of electronic and zero-point Energies -1274.483476 Eh
Sum of electronic and thermal Energies -1274.464694 Eh
Sum of electronic and thermal Enthalpies -1274.463750 Eh
Sum of electronic and thermal Free Energies -1274.532058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4309 7.9958 0.4835 8.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9232 -132.8063 -117.8598 -23.6130 -4.6962 -0.8512

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