GENERAL INFO

Title: 000198107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1660.66973767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1538 0.5644 -0.5950 1.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2820 -160.8979 -184.9010 12.3398 6.4070 5.3013

JOB |

Energies

Energy Value Units
SCF Done: -1660.66960523 Eh
Zero-point correction 0.438955 Eh
Thermal correction to Energy 0.468491 Eh
Thermal correction to Enthalpy 0.469435 Eh
Thermal correction to Gibbs Free Energy 0.374895 Eh
Sum of electronic and zero-point Energies -1660.230650 Eh
Sum of electronic and thermal Energies -1660.201114 Eh
Sum of electronic and thermal Enthalpies -1660.200170 Eh
Sum of electronic and thermal Free Energies -1660.294710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2151 -0.5929 0.4165 1.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1316 -164.9523 -181.0953 -9.8111 -10.6212 9.3072

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