GENERAL INFO

Title: 000056848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3 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: -1678.97891234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7644 -2.2510 0.9545 11.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0581 -152.5362 -194.5349 6.5911 -3.9543 -9.8632

JOB |

Energies

Energy Value Units
SCF Done: -1678.97887193 Eh
Zero-point correction 0.468666 Eh
Thermal correction to Energy 0.500799 Eh
Thermal correction to Enthalpy 0.501744 Eh
Thermal correction to Gibbs Free Energy 0.398088 Eh
Sum of electronic and zero-point Energies -1678.510205 Eh
Sum of electronic and thermal Energies -1678.478072 Eh
Sum of electronic and thermal Enthalpies -1678.477128 Eh
Sum of electronic and thermal Free Energies -1678.580784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9770 4.6255 0.9524 11.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2932 -152.2436 -194.5729 -7.0337 1.9845 10.4580

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