GENERAL INFO

Title: 000294896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O6S
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: -1771.68501078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2360 3.7797 -0.1888 6.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0125 -160.0076 -195.3166 -9.3206 19.6117 19.1645

JOB |

Energies

Energy Value Units
SCF Done: -1771.68493399 Eh
Zero-point correction 0.417141 Eh
Thermal correction to Energy 0.447968 Eh
Thermal correction to Enthalpy 0.448912 Eh
Thermal correction to Gibbs Free Energy 0.347830 Eh
Sum of electronic and zero-point Energies -1771.267793 Eh
Sum of electronic and thermal Energies -1771.236966 Eh
Sum of electronic and thermal Enthalpies -1771.236022 Eh
Sum of electronic and thermal Free Energies -1771.337104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9659 1.7737 -1.7279 6.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7918 -191.6500 -186.6192 -37.8543 -4.4071 -2.1863

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