GENERAL INFO

Title: 000060885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1753.04416778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2654 1.9033 -1.3756 2.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7782 -172.7533 -185.9997 13.0137 2.8063 -2.1022

JOB |

Energies

Energy Value Units
SCF Done: -1753.04413296 Eh
Zero-point correction 0.452882 Eh
Thermal correction to Energy 0.483798 Eh
Thermal correction to Enthalpy 0.484742 Eh
Thermal correction to Gibbs Free Energy 0.386409 Eh
Sum of electronic and zero-point Energies -1752.591251 Eh
Sum of electronic and thermal Energies -1752.560335 Eh
Sum of electronic and thermal Enthalpies -1752.559391 Eh
Sum of electronic and thermal Free Energies -1752.657724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2845 -1.9779 1.2618 2.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9108 -172.9246 -186.4386 -13.3448 -3.6880 -0.5803

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