GENERAL INFO

Title: 000118664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 N 6 O 7 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: -2613.04543987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3593 5.9947 2.9024 6.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.8389 -233.9794 -236.0288 73.5802 -1.3136 25.6852

JOB |

Energies

Energy Value Units
SCF Done: -2613.04538548 Eh
Zero-point correction 0.415789 Eh
Thermal correction to Energy 0.454164 Eh
Thermal correction to Enthalpy 0.455108 Eh
Thermal correction to Gibbs Free Energy 0.335453 Eh
Sum of electronic and zero-point Energies -2612.629596 Eh
Sum of electronic and thermal Energies -2612.591222 Eh
Sum of electronic and thermal Enthalpies -2612.590278 Eh
Sum of electronic and thermal Free Energies -2612.709933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0817 -6.7017 -0.3504 6.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.3134 -205.5314 -257.8607 57.8282 37.8462 -12.2671

Report data Creative Commons License
This HTML file Creative Commons License