GENERAL INFO

Title: 000039849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 7 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: -1903.37136630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6771 5.9127 -3.5618 7.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2107 -197.1004 -186.0899 -0.6664 3.3271 -5.1280

JOB |

Energies

Energy Value Units
SCF Done: -1903.37135918 Eh
Zero-point correction 0.461078 Eh
Thermal correction to Energy 0.494717 Eh
Thermal correction to Enthalpy 0.495661 Eh
Thermal correction to Gibbs Free Energy 0.390433 Eh
Sum of electronic and zero-point Energies -1902.910282 Eh
Sum of electronic and thermal Energies -1902.876642 Eh
Sum of electronic and thermal Enthalpies -1902.875698 Eh
Sum of electronic and thermal Free Energies -1902.980927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4934 5.2304 -3.2984 7.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6915 -193.2519 -188.7597 3.3660 6.1329 -1.8696

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