GENERAL INFO

Title: 000047419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 10 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: -2142.37865741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0384 1.5678 -6.9786 7.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2289 -204.3803 -191.1730 4.1762 11.0334 17.8841

JOB |

Energies

Energy Value Units
SCF Done: -2142.37867271 Eh
Zero-point correction 0.414608 Eh
Thermal correction to Energy 0.450923 Eh
Thermal correction to Enthalpy 0.451867 Eh
Thermal correction to Gibbs Free Energy 0.338983 Eh
Sum of electronic and zero-point Energies -2141.964065 Eh
Sum of electronic and thermal Energies -2141.927750 Eh
Sum of electronic and thermal Enthalpies -2141.926806 Eh
Sum of electronic and thermal Free Energies -2142.039689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7023 -0.7337 6.9857 7.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6884 -200.0957 -198.6291 -6.1759 -9.3364 17.3573

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