GENERAL INFO

Title: 000281393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N5O5S2
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: -2256.60417109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7465 -0.0987 0.4734 1.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8289 -208.5526 -202.6957 -27.2095 -25.7703 11.6835

JOB |

Energies

Energy Value Units
SCF Done: -2256.60415908 Eh
Zero-point correction 0.391641 Eh
Thermal correction to Energy 0.425169 Eh
Thermal correction to Enthalpy 0.426113 Eh
Thermal correction to Gibbs Free Energy 0.318420 Eh
Sum of electronic and zero-point Energies -2256.212518 Eh
Sum of electronic and thermal Energies -2256.178990 Eh
Sum of electronic and thermal Enthalpies -2256.178046 Eh
Sum of electronic and thermal Free Energies -2256.285739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7374 -0.0011 -0.5152 1.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2803 -202.9940 -211.3744 33.7146 -14.2651 -10.4269

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