GENERAL INFO

Title: 000167942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 6 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: -1577.86763834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9066 3.3808 5.8946 6.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1758 -151.7991 -162.4240 -4.3749 -10.7109 7.6925

JOB |

Energies

Energy Value Units
SCF Done: -1577.86762535 Eh
Zero-point correction 0.323876 Eh
Thermal correction to Energy 0.348588 Eh
Thermal correction to Enthalpy 0.349532 Eh
Thermal correction to Gibbs Free Energy 0.265660 Eh
Sum of electronic and zero-point Energies -1577.543749 Eh
Sum of electronic and thermal Energies -1577.519038 Eh
Sum of electronic and thermal Enthalpies -1577.518093 Eh
Sum of electronic and thermal Free Energies -1577.601965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9605 -6.6798 -1.2093 6.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5081 -151.6600 -163.2960 8.8868 3.1040 -5.1458

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