GENERAL INFO

Title: 000178140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 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: -1480.49233712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5644 -3.4889 -2.6051 6.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2116 -150.1907 -148.0550 -22.2615 2.6564 5.4239

JOB |

Energies

Energy Value Units
SCF Done: -1480.49230937 Eh
Zero-point correction 0.298487 Eh
Thermal correction to Energy 0.321948 Eh
Thermal correction to Enthalpy 0.322892 Eh
Thermal correction to Gibbs Free Energy 0.242123 Eh
Sum of electronic and zero-point Energies -1480.193823 Eh
Sum of electronic and thermal Energies -1480.170362 Eh
Sum of electronic and thermal Enthalpies -1480.169418 Eh
Sum of electronic and thermal Free Energies -1480.250187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1517 -0.6216 -4.7080 6.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0728 -155.2033 -148.0983 -14.0796 -8.5122 -2.6885

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