GENERAL INFO

Title: 000160577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1632.18698356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4059 2.9593 2.2910 3.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0575 -153.1408 -155.6919 9.4705 -15.5763 12.1038

JOB |

Energies

Energy Value Units
SCF Done: -1632.18699174 Eh
Zero-point correction 0.332329 Eh
Thermal correction to Energy 0.359154 Eh
Thermal correction to Enthalpy 0.360099 Eh
Thermal correction to Gibbs Free Energy 0.270082 Eh
Sum of electronic and zero-point Energies -1631.854663 Eh
Sum of electronic and thermal Energies -1631.827837 Eh
Sum of electronic and thermal Enthalpies -1631.826893 Eh
Sum of electronic and thermal Free Energies -1631.916910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3260 3.0613 -2.2027 3.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4306 -152.4322 -154.3479 -11.7608 -18.5092 -9.9155

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