GENERAL INFO

Title: 000060879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 2 O 4 S 1
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: -1697.55599374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4343 -0.7954 2.5328 2.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2458 -192.4640 -176.4103 -13.5630 16.9955 13.7486

JOB |

Energies

Energy Value Units
SCF Done: -1697.55596336 Eh
Zero-point correction 0.422309 Eh
Thermal correction to Energy 0.451789 Eh
Thermal correction to Enthalpy 0.452734 Eh
Thermal correction to Gibbs Free Energy 0.354011 Eh
Sum of electronic and zero-point Energies -1697.133654 Eh
Sum of electronic and thermal Energies -1697.104174 Eh
Sum of electronic and thermal Enthalpies -1697.103230 Eh
Sum of electronic and thermal Free Energies -1697.201952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0751 1.1656 2.4230 2.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1759 -202.3350 -173.7585 -6.5361 -11.1332 -15.6249

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