GENERAL INFO

Title: 000117530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 5 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: -1691.71022480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0663 2.7779 -1.2685 3.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8890 -172.5285 -177.0596 -1.5358 -3.4275 4.7932

JOB |

Energies

Energy Value Units
SCF Done: -1691.71012830 Eh
Zero-point correction 0.326510 Eh
Thermal correction to Energy 0.351718 Eh
Thermal correction to Enthalpy 0.352662 Eh
Thermal correction to Gibbs Free Energy 0.270908 Eh
Sum of electronic and zero-point Energies -1691.383618 Eh
Sum of electronic and thermal Energies -1691.358411 Eh
Sum of electronic and thermal Enthalpies -1691.357466 Eh
Sum of electronic and thermal Free Energies -1691.439220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2659 -2.8022 1.1869 3.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7222 -171.6919 -176.8620 0.0146 3.9213 4.3437

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