GENERAL INFO

Title: 000071159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 8 O 8 S 3
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: -3004.34186099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4343 -0.7484 -4.0361 6.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0910 -250.1068 -241.6732 54.2223 5.3671 12.7310

JOB |

Energies

Energy Value Units
SCF Done: -3004.34193494 Eh
Zero-point correction 0.383387 Eh
Thermal correction to Energy 0.422595 Eh
Thermal correction to Enthalpy 0.423539 Eh
Thermal correction to Gibbs Free Energy 0.303124 Eh
Sum of electronic and zero-point Energies -3003.958548 Eh
Sum of electronic and thermal Energies -3003.919340 Eh
Sum of electronic and thermal Enthalpies -3003.918396 Eh
Sum of electronic and thermal Free Energies -3004.038810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8605 -0.9319 4.5557 6.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3742 -259.0528 -246.8850 -47.5700 0.6080 -22.9088

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