GENERAL INFO

Title: 000103813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 1 S 1
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: -1199.73707022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2896 2.4635 -3.2113 7.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5051 -126.5864 -125.5157 1.5044 -7.5884 -3.9975

JOB |

Energies

Energy Value Units
SCF Done: -1199.73711041 Eh
Zero-point correction 0.259835 Eh
Thermal correction to Energy 0.277845 Eh
Thermal correction to Enthalpy 0.278789 Eh
Thermal correction to Gibbs Free Energy 0.212295 Eh
Sum of electronic and zero-point Energies -1199.477276 Eh
Sum of electronic and thermal Energies -1199.459266 Eh
Sum of electronic and thermal Enthalpies -1199.458322 Eh
Sum of electronic and thermal Free Energies -1199.524816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1282 -4.2868 0.0016 7.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3025 -123.6269 -130.1149 -5.5856 0.0382 0.0558

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