GENERAL INFO

Title: 000030342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -1529.10938323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0595 2.5580 0.8731 6.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4515 -138.9649 -165.3907 24.5620 -1.9188 -2.1276

JOB |

Energies

Energy Value Units
SCF Done: -1529.10940327 Eh
Zero-point correction 0.409345 Eh
Thermal correction to Energy 0.436653 Eh
Thermal correction to Enthalpy 0.437598 Eh
Thermal correction to Gibbs Free Energy 0.349787 Eh
Sum of electronic and zero-point Energies -1528.700059 Eh
Sum of electronic and thermal Energies -1528.672750 Eh
Sum of electronic and thermal Enthalpies -1528.671806 Eh
Sum of electronic and thermal Free Energies -1528.759616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0169 2.6948 0.7474 6.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5567 -140.3513 -165.2295 25.0676 -3.1662 -3.0075

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