GENERAL INFO

Title: 000171767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 8 S 4
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: -2995.41836746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -7.3702 0.0003 7.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.5300 -235.9365 -182.6495 0.0004 -10.0400 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -2995.41833037 Eh
Zero-point correction 0.294214 Eh
Thermal correction to Energy 0.327357 Eh
Thermal correction to Enthalpy 0.328301 Eh
Thermal correction to Gibbs Free Energy 0.226325 Eh
Sum of electronic and zero-point Energies -2995.124116 Eh
Sum of electronic and thermal Energies -2995.090974 Eh
Sum of electronic and thermal Enthalpies -2995.090030 Eh
Sum of electronic and thermal Free Energies -2995.192005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0004 -7.3701 7.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7534 -181.4261 -232.4130 1.3860 -0.0006 0.0013

Report data Creative Commons License
This HTML file Creative Commons License