GENERAL INFO

Title: 000065678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1698.96320310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8493 1.6438 -0.2143 3.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0613 -158.5283 -182.3481 -19.9929 -4.5301 -0.9920

JOB |

Energies

Energy Value Units
SCF Done: -1698.96324794 Eh
Zero-point correction 0.457115 Eh
Thermal correction to Energy 0.488051 Eh
Thermal correction to Enthalpy 0.488996 Eh
Thermal correction to Gibbs Free Energy 0.390831 Eh
Sum of electronic and zero-point Energies -1698.506133 Eh
Sum of electronic and thermal Energies -1698.475197 Eh
Sum of electronic and thermal Enthalpies -1698.474252 Eh
Sum of electronic and thermal Free Energies -1698.572417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9711 1.1774 0.8124 3.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0678 -166.0056 -179.7590 18.9492 2.8408 7.8026

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