GENERAL INFO

Title: 000071483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -2424.40317403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5158 -5.1346 4.6404 8.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.0003 -218.1704 -218.5214 22.1810 22.0148 0.6989

JOB |

Energies

Energy Value Units
SCF Done: -2424.40317991 Eh
Zero-point correction 0.347348 Eh
Thermal correction to Energy 0.379922 Eh
Thermal correction to Enthalpy 0.380867 Eh
Thermal correction to Gibbs Free Energy 0.275513 Eh
Sum of electronic and zero-point Energies -2424.055832 Eh
Sum of electronic and thermal Energies -2424.023258 Eh
Sum of electronic and thermal Enthalpies -2424.022313 Eh
Sum of electronic and thermal Free Energies -2424.127667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4625 -6.1552 -3.2379 8.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7836 -217.2980 -216.8298 -13.6960 26.6104 -0.0810

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