GENERAL INFO

Title: 000108452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 4 O 10 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: -2500.86297729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9137 -1.0015 -0.9660 11.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7295 -225.7252 -207.0502 -39.1204 -47.1094 -9.3617

JOB |

Energies

Energy Value Units
SCF Done: -2500.86295325 Eh
Zero-point correction 0.387384 Eh
Thermal correction to Energy 0.421114 Eh
Thermal correction to Enthalpy 0.422058 Eh
Thermal correction to Gibbs Free Energy 0.317527 Eh
Sum of electronic and zero-point Energies -2500.475569 Eh
Sum of electronic and thermal Energies -2500.441839 Eh
Sum of electronic and thermal Enthalpies -2500.440895 Eh
Sum of electronic and thermal Free Energies -2500.545426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9562 0.4594 0.8439 11.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.3767 -222.7168 -205.5099 38.3252 44.6407 -5.5061

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