GENERAL INFO

Title: 000106124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 N 4 O 8 S 2
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: -2578.77075488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8353 2.2783 4.1930 10.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0948 -229.3833 -263.0914 42.5299 -22.8125 13.1982

JOB |

Energies

Energy Value Units
SCF Done: -2578.77074957 Eh
Zero-point correction 0.409182 Eh
Thermal correction to Energy 0.446803 Eh
Thermal correction to Enthalpy 0.447747 Eh
Thermal correction to Gibbs Free Energy 0.330818 Eh
Sum of electronic and zero-point Energies -2578.361568 Eh
Sum of electronic and thermal Energies -2578.323947 Eh
Sum of electronic and thermal Enthalpies -2578.323002 Eh
Sum of electronic and thermal Free Energies -2578.439932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7801 -0.1627 -4.8802 10.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3688 -243.3014 -246.8233 -50.1153 4.6549 19.9231

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