GENERAL INFO

Title: 000273147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO7S
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: -1792.62991779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1957 5.2206 -1.4978 5.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9561 -168.4567 -178.7360 14.7191 -3.6328 -4.7284

JOB |

Energies

Energy Value Units
SCF Done: -1792.62988739 Eh
Zero-point correction 0.428545 Eh
Thermal correction to Energy 0.459509 Eh
Thermal correction to Enthalpy 0.460454 Eh
Thermal correction to Gibbs Free Energy 0.364467 Eh
Sum of electronic and zero-point Energies -1792.201342 Eh
Sum of electronic and thermal Energies -1792.170378 Eh
Sum of electronic and thermal Enthalpies -1792.169434 Eh
Sum of electronic and thermal Free Energies -1792.265421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1198 5.2246 1.5426 5.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1455 -167.3115 -178.7679 -14.9839 -3.2894 4.9557

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