GENERAL INFO

Title: 000223184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132006
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: -1274.93755613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7041 -1.3668 -0.2162 2.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4730 -125.6987 -136.3469 -9.2013 3.5538 -6.1308

JOB |

Energies

Energy Value Units
SCF Done: -1274.93750556 Eh
Zero-point correction 0.266010 Eh
Thermal correction to Energy 0.284295 Eh
Thermal correction to Enthalpy 0.285240 Eh
Thermal correction to Gibbs Free Energy 0.216699 Eh
Sum of electronic and zero-point Energies -1274.671496 Eh
Sum of electronic and thermal Energies -1274.653210 Eh
Sum of electronic and thermal Enthalpies -1274.652266 Eh
Sum of electronic and thermal Free Energies -1274.720807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1384 -1.8595 0.2584 2.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3193 -130.9707 -136.0889 4.5152 6.0031 4.7434

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