GENERAL INFO

Title: 000212735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O4S
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: -1698.71660603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8538 1.6249 0.3253 1.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8273 -170.9890 -176.1319 -14.4967 1.3030 9.0745

JOB |

Energies

Energy Value Units
SCF Done: -1698.71655351 Eh
Zero-point correction 0.449390 Eh
Thermal correction to Energy 0.476650 Eh
Thermal correction to Enthalpy 0.477594 Eh
Thermal correction to Gibbs Free Energy 0.387501 Eh
Sum of electronic and zero-point Energies -1698.267164 Eh
Sum of electronic and thermal Energies -1698.239903 Eh
Sum of electronic and thermal Enthalpies -1698.238959 Eh
Sum of electronic and thermal Free Energies -1698.329052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9078 1.5910 -0.3494 1.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8736 -169.4458 -176.0903 12.8039 0.4848 -8.7078

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