GENERAL INFO

Title: 000084209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 1 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: -1525.53976348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2618 0.6374 -0.3609 5.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9790 -160.6142 -171.2591 -2.9326 -8.6286 -0.8141

JOB |

Energies

Energy Value Units
SCF Done: -1525.53975968 Eh
Zero-point correction 0.334710 Eh
Thermal correction to Energy 0.357436 Eh
Thermal correction to Enthalpy 0.358380 Eh
Thermal correction to Gibbs Free Energy 0.279518 Eh
Sum of electronic and zero-point Energies -1525.205050 Eh
Sum of electronic and thermal Energies -1525.182324 Eh
Sum of electronic and thermal Enthalpies -1525.181380 Eh
Sum of electronic and thermal Free Energies -1525.260242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2400 -0.8041 -0.3484 5.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2556 -160.2728 -171.2211 -4.5229 8.6796 0.5401

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