GENERAL INFO

Title: 000043507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 7 O 6 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: -2403.24849605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0818 -5.1379 3.5505 6.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0844 -200.4106 -229.1590 -3.2815 -26.4235 5.5438

JOB |

Energies

Energy Value Units
SCF Done: -2403.24844105 Eh
Zero-point correction 0.407953 Eh
Thermal correction to Energy 0.441291 Eh
Thermal correction to Enthalpy 0.442235 Eh
Thermal correction to Gibbs Free Energy 0.336417 Eh
Sum of electronic and zero-point Energies -2402.840488 Eh
Sum of electronic and thermal Energies -2402.807150 Eh
Sum of electronic and thermal Enthalpies -2402.806206 Eh
Sum of electronic and thermal Free Energies -2402.912024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3190 -1.7139 -5.9185 6.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2672 -205.2229 -222.9384 18.9997 -17.9750 12.1341

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