GENERAL INFO

Title: 000145974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3 O 5 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: -1754.28170563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3324 0.3818 1.3925 1.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3701 -184.0438 -190.1306 3.6008 -4.4806 -14.9029

JOB |

Energies

Energy Value Units
SCF Done: -1754.28171116 Eh
Zero-point correction 0.476737 Eh
Thermal correction to Energy 0.509087 Eh
Thermal correction to Enthalpy 0.510031 Eh
Thermal correction to Gibbs Free Energy 0.407473 Eh
Sum of electronic and zero-point Energies -1753.804974 Eh
Sum of electronic and thermal Energies -1753.772625 Eh
Sum of electronic and thermal Enthalpies -1753.771680 Eh
Sum of electronic and thermal Free Energies -1753.874238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3537 0.3206 1.3870 1.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7011 -176.4799 -194.6661 4.0099 -1.6165 13.7854

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