GENERAL INFO

Title: 000001643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1505.67739297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3543 -2.5809 -4.5824 8.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4350 -149.4406 -158.7779 -10.2693 -12.7739 -13.0942

JOB |

Energies

Energy Value Units
SCF Done: -1505.67738521 Eh
Zero-point correction 0.355287 Eh
Thermal correction to Energy 0.380202 Eh
Thermal correction to Enthalpy 0.381146 Eh
Thermal correction to Gibbs Free Energy 0.298224 Eh
Sum of electronic and zero-point Energies -1505.322098 Eh
Sum of electronic and thermal Energies -1505.297183 Eh
Sum of electronic and thermal Enthalpies -1505.296239 Eh
Sum of electronic and thermal Free Energies -1505.379161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2274 2.3747 4.8603 8.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3416 -148.2713 -160.3649 8.4853 12.3708 -12.7393

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