GENERAL INFO

Title: 000299554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O8S2
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: -2194.54713510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9829 1.2436 -4.1527 5.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2504 -217.2489 -176.3323 -6.0446 -2.5671 -0.9508

JOB |

Energies

Energy Value Units
SCF Done: -2194.54707872 Eh
Zero-point correction 0.287545 Eh
Thermal correction to Energy 0.314580 Eh
Thermal correction to Enthalpy 0.315525 Eh
Thermal correction to Gibbs Free Energy 0.227315 Eh
Sum of electronic and zero-point Energies -2194.259534 Eh
Sum of electronic and thermal Energies -2194.232498 Eh
Sum of electronic and thermal Enthalpies -2194.231554 Eh
Sum of electronic and thermal Free Energies -2194.319764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8265 -1.9577 3.9848 5.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0490 -215.8914 -177.6302 5.3116 5.4571 -8.8130

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