GENERAL INFO

Title: 000212762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N2O4S
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: -1697.56271449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6240 0.7836 -1.5026 1.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6819 -170.8978 -184.3205 2.0411 20.7784 4.2572

JOB |

Energies

Energy Value Units
SCF Done: -1697.56257892 Eh
Zero-point correction 0.427475 Eh
Thermal correction to Energy 0.453208 Eh
Thermal correction to Enthalpy 0.454153 Eh
Thermal correction to Gibbs Free Energy 0.369182 Eh
Sum of electronic and zero-point Energies -1697.135104 Eh
Sum of electronic and thermal Energies -1697.109371 Eh
Sum of electronic and thermal Enthalpies -1697.108426 Eh
Sum of electronic and thermal Free Energies -1697.193397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5984 0.3267 -1.6725 1.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2341 -169.5788 -185.9634 7.8707 19.8024 -0.4209

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