GENERAL INFO

Title: 000040247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 4 O 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2465.27334311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.2589 -9.0252 3.4086 23.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4736 -193.0214 -214.9022 -2.4211 -14.3477 1.3442

JOB |

Energies

Energy Value Units
SCF Done: -2465.27327340 Eh
Zero-point correction 0.410376 Eh
Thermal correction to Energy 0.445708 Eh
Thermal correction to Enthalpy 0.446652 Eh
Thermal correction to Gibbs Free Energy 0.336258 Eh
Sum of electronic and zero-point Energies -2464.862897 Eh
Sum of electronic and thermal Energies -2464.827565 Eh
Sum of electronic and thermal Enthalpies -2464.826621 Eh
Sum of electronic and thermal Free Energies -2464.937016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.1114 -9.3033 5.6254 23.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0612 -192.7940 -213.6281 3.6552 -22.1075 -2.7893

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