GENERAL INFO

Title: 000039583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 3 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: -1427.30204155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0685 -1.1985 2.7970 3.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3858 -144.2354 -149.3924 -1.4319 0.8362 9.4379

JOB |

Energies

Energy Value Units
SCF Done: -1427.30206550 Eh
Zero-point correction 0.303324 Eh
Thermal correction to Energy 0.323740 Eh
Thermal correction to Enthalpy 0.324684 Eh
Thermal correction to Gibbs Free Energy 0.253765 Eh
Sum of electronic and zero-point Energies -1426.998742 Eh
Sum of electronic and thermal Energies -1426.978326 Eh
Sum of electronic and thermal Enthalpies -1426.977382 Eh
Sum of electronic and thermal Free Energies -1427.048301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7664 1.4494 2.7774 3.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7694 -144.3720 -148.5131 2.6268 1.2803 -9.1467

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