GENERAL INFO

Title: 000163585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1577.38497975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4518 -1.7193 1.9034 2.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2457 -168.7021 -169.9203 2.9272 2.5982 4.3783

JOB |

Energies

Energy Value Units
SCF Done: -1577.38503321 Eh
Zero-point correction 0.293424 Eh
Thermal correction to Energy 0.317210 Eh
Thermal correction to Enthalpy 0.318154 Eh
Thermal correction to Gibbs Free Energy 0.238992 Eh
Sum of electronic and zero-point Energies -1577.091610 Eh
Sum of electronic and thermal Energies -1577.067823 Eh
Sum of electronic and thermal Enthalpies -1577.066879 Eh
Sum of electronic and thermal Free Energies -1577.146041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4484 -2.5666 0.0573 2.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7555 -174.0742 -165.0807 -0.2758 -0.0878 -0.0742

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