GENERAL INFO

Title: 000295563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO4S
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: -1607.65304027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3925 0.1654 -2.6735 5.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2183 -195.7503 -164.4746 -6.4934 -6.3596 1.7638

JOB |

Energies

Energy Value Units
SCF Done: -1607.65307391 Eh
Zero-point correction 0.464114 Eh
Thermal correction to Energy 0.493904 Eh
Thermal correction to Enthalpy 0.494848 Eh
Thermal correction to Gibbs Free Energy 0.398521 Eh
Sum of electronic and zero-point Energies -1607.188960 Eh
Sum of electronic and thermal Energies -1607.159170 Eh
Sum of electronic and thermal Enthalpies -1607.158226 Eh
Sum of electronic and thermal Free Energies -1607.254553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3192 -0.2584 2.7831 5.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1723 -189.9121 -168.8940 14.1901 3.8182 9.1397

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