GENERAL INFO

Title: 000291185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O2S
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: -1388.90726532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4492 7.9193 -3.7028 9.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2628 -154.2395 -140.3360 14.7569 -4.7578 8.7785

JOB |

Energies

Energy Value Units
SCF Done: -1388.90724183 Eh
Zero-point correction 0.280843 Eh
Thermal correction to Energy 0.300682 Eh
Thermal correction to Enthalpy 0.301626 Eh
Thermal correction to Gibbs Free Energy 0.231118 Eh
Sum of electronic and zero-point Energies -1388.626399 Eh
Sum of electronic and thermal Energies -1388.606560 Eh
Sum of electronic and thermal Enthalpies -1388.605616 Eh
Sum of electronic and thermal Free Energies -1388.676123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4627 7.9122 3.7104 9.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0417 -149.1689 -142.2864 -15.4632 -3.3303 -10.4699

Report data Creative Commons License
This HTML file Creative Commons License