GENERAL INFO

Title: 000047499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 6 O 9 S 1
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: -2175.37403161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8167 -3.3089 3.2375 7.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4198 -226.3167 -219.6247 11.4786 16.4674 -26.0227

JOB |

Energies

Energy Value Units
SCF Done: -2175.37406356 Eh
Zero-point correction 0.397639 Eh
Thermal correction to Energy 0.433225 Eh
Thermal correction to Enthalpy 0.434169 Eh
Thermal correction to Gibbs Free Energy 0.322582 Eh
Sum of electronic and zero-point Energies -2174.976424 Eh
Sum of electronic and thermal Energies -2174.940839 Eh
Sum of electronic and thermal Enthalpies -2174.939895 Eh
Sum of electronic and thermal Free Energies -2175.051481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9985 1.8807 -3.9673 7.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7521 -243.3650 -204.4400 -16.2031 -9.0013 -17.0863

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