GENERAL INFO

Title: 000063636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 4 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: -1609.39374607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1590 -2.3876 2.6327 5.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4044 -140.1290 -162.7433 12.5899 7.3866 -0.9711

JOB |

Energies

Energy Value Units
SCF Done: -1609.39374157 Eh
Zero-point correction 0.271691 Eh
Thermal correction to Energy 0.293963 Eh
Thermal correction to Enthalpy 0.294907 Eh
Thermal correction to Gibbs Free Energy 0.215638 Eh
Sum of electronic and zero-point Energies -1609.122050 Eh
Sum of electronic and thermal Energies -1609.099779 Eh
Sum of electronic and thermal Enthalpies -1609.098835 Eh
Sum of electronic and thermal Free Energies -1609.178103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3064 -2.3999 2.3718 5.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1478 -140.0726 -162.5108 14.6410 6.9776 0.1249

Report data Creative Commons License
This HTML file Creative Commons License