GENERAL INFO

Title: 000089151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 O 4 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: -1579.55401058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9958 2.2276 -4.4278 7.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8490 -186.4595 -167.6286 -35.4374 -17.3939 -12.7491

JOB |

Energies

Energy Value Units
SCF Done: -1579.55393539 Eh
Zero-point correction 0.335947 Eh
Thermal correction to Energy 0.360334 Eh
Thermal correction to Enthalpy 0.361278 Eh
Thermal correction to Gibbs Free Energy 0.278626 Eh
Sum of electronic and zero-point Energies -1579.217988 Eh
Sum of electronic and thermal Energies -1579.193601 Eh
Sum of electronic and thermal Enthalpies -1579.192657 Eh
Sum of electronic and thermal Free Energies -1579.275310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7160 -4.1931 -4.9563 7.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3987 -213.1286 -163.4914 0.5187 8.4934 15.3437

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