GENERAL INFO

Title: 000129748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 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: -1219.63521206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4172 -0.2261 1.4363 2.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8402 -104.3953 -134.0905 4.2475 3.4624 -4.4058

JOB |

Energies

Energy Value Units
SCF Done: -1219.63523299 Eh
Zero-point correction 0.246187 Eh
Thermal correction to Energy 0.263637 Eh
Thermal correction to Enthalpy 0.264582 Eh
Thermal correction to Gibbs Free Energy 0.198880 Eh
Sum of electronic and zero-point Energies -1219.389046 Eh
Sum of electronic and thermal Energies -1219.371596 Eh
Sum of electronic and thermal Enthalpies -1219.370651 Eh
Sum of electronic and thermal Free Energies -1219.436353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4294 0.1074 -1.4382 2.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3057 -105.0572 -133.8388 -3.7663 -3.0578 -5.2490

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