GENERAL INFO

Title: 000154705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 2 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: -1274.73069223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9086 -7.7549 -1.1895 9.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7346 -143.4558 -118.6433 5.5262 -0.0782 -4.9623

JOB |

Energies

Energy Value Units
SCF Done: -1274.73066961 Eh
Zero-point correction 0.261987 Eh
Thermal correction to Energy 0.280783 Eh
Thermal correction to Enthalpy 0.281728 Eh
Thermal correction to Gibbs Free Energy 0.213834 Eh
Sum of electronic and zero-point Energies -1274.468683 Eh
Sum of electronic and thermal Energies -1274.449886 Eh
Sum of electronic and thermal Enthalpies -1274.448942 Eh
Sum of electronic and thermal Free Energies -1274.516835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0140 5.9320 5.0324 9.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6366 -128.4510 -132.3122 4.9037 3.2591 -12.6968

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