GENERAL INFO

Title: 000068785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 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: -1641.16047487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7651 7.1658 1.3629 7.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4086 -190.3656 -174.1808 -19.9839 13.9499 -12.7794

JOB |

Energies

Energy Value Units
SCF Done: -1641.16049891 Eh
Zero-point correction 0.395179 Eh
Thermal correction to Energy 0.423910 Eh
Thermal correction to Enthalpy 0.424855 Eh
Thermal correction to Gibbs Free Energy 0.331918 Eh
Sum of electronic and zero-point Energies -1640.765320 Eh
Sum of electronic and thermal Energies -1640.736589 Eh
Sum of electronic and thermal Enthalpies -1640.735644 Eh
Sum of electronic and thermal Free Energies -1640.828580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8993 7.4293 1.4334 7.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5968 -193.7147 -173.2941 -18.6489 15.1726 -11.7458

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