GENERAL INFO

Title: 000162170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 5 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: -2010.40440094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0824 5.6265 2.4237 9.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8888 -213.2876 -219.6302 -0.6894 13.9550 5.7463

JOB |

Energies

Energy Value Units
SCF Done: -2010.40429900 Eh
Zero-point correction 0.430175 Eh
Thermal correction to Energy 0.461998 Eh
Thermal correction to Enthalpy 0.462942 Eh
Thermal correction to Gibbs Free Energy 0.361189 Eh
Sum of electronic and zero-point Energies -2009.974124 Eh
Sum of electronic and thermal Energies -2009.942301 Eh
Sum of electronic and thermal Enthalpies -2009.941357 Eh
Sum of electronic and thermal Free Energies -2010.043110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2531 5.4289 2.3667 9.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9426 -214.0530 -217.8733 -0.7485 16.1183 5.7665

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