GENERAL INFO

Title: 000279195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N3O7PS2
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: -2678.37891986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1808 7.2598 -4.2698 8.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3419 -298.3916 -241.1658 -20.1763 -31.5467 16.9497

JOB |

Energies

Energy Value Units
SCF Done: -2678.37887298 Eh
Zero-point correction 0.430746 Eh
Thermal correction to Energy 0.467717 Eh
Thermal correction to Enthalpy 0.468661 Eh
Thermal correction to Gibbs Free Energy 0.354121 Eh
Sum of electronic and zero-point Energies -2677.948127 Eh
Sum of electronic and thermal Energies -2677.911156 Eh
Sum of electronic and thermal Enthalpies -2677.910212 Eh
Sum of electronic and thermal Free Energies -2678.024752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5961 8.5891 -1.2466 8.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5836 -299.3576 -232.9518 -21.3983 -37.5504 2.6233

Report data Creative Commons License
This HTML file Creative Commons License