GENERAL INFO

Title: 000004758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 2 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1541.45266003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9094 -0.4281 3.8138 13.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8824 -160.3874 -189.4633 12.8783 40.1772 -0.7099

JOB |

Energies

Energy Value Units
SCF Done: -1541.45259511 Eh
Zero-point correction 0.334805 Eh
Thermal correction to Energy 0.359571 Eh
Thermal correction to Enthalpy 0.360515 Eh
Thermal correction to Gibbs Free Energy 0.276766 Eh
Sum of electronic and zero-point Energies -1541.117791 Eh
Sum of electronic and thermal Energies -1541.093024 Eh
Sum of electronic and thermal Enthalpies -1541.092080 Eh
Sum of electronic and thermal Free Energies -1541.175829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1888 0.8454 -3.6477 12.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3717 -165.8494 -186.5959 0.1840 -44.3040 8.4624

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