GENERAL INFO

Title: 000066610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 O 13 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: -2570.28602341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9085 14.6988 0.3580 14.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.8727 -205.6330 -214.0220 -23.8014 9.0822 20.4718

JOB |

Energies

Energy Value Units
SCF Done: -2570.28601182 Eh
Zero-point correction 0.306356 Eh
Thermal correction to Energy 0.341281 Eh
Thermal correction to Enthalpy 0.342225 Eh
Thermal correction to Gibbs Free Energy 0.235855 Eh
Sum of electronic and zero-point Energies -2569.979656 Eh
Sum of electronic and thermal Energies -2569.944731 Eh
Sum of electronic and thermal Enthalpies -2569.943787 Eh
Sum of electronic and thermal Free Energies -2570.050157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7105 14.6961 0.7258 14.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2273 -195.3809 -216.9318 24.3184 10.6607 -18.7227

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