GENERAL INFO

Title: 000108670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 7 O 5 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: -2285.07248554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9475 -4.6043 -4.5934 7.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4703 -201.2195 -227.1010 6.6562 -63.4292 -17.9920

JOB |

Energies

Energy Value Units
SCF Done: -2285.07246451 Eh
Zero-point correction 0.301539 Eh
Thermal correction to Energy 0.332714 Eh
Thermal correction to Enthalpy 0.333658 Eh
Thermal correction to Gibbs Free Energy 0.233254 Eh
Sum of electronic and zero-point Energies -2284.770925 Eh
Sum of electronic and thermal Energies -2284.739750 Eh
Sum of electronic and thermal Enthalpies -2284.738806 Eh
Sum of electronic and thermal Free Energies -2284.839211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7520 2.3356 6.1612 7.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0852 -188.6063 -230.7954 -29.5750 61.0449 -7.1992

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