GENERAL INFO

Title: 000019150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 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: -1709.27146835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5181 1.2093 1.4913 2.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8890 -173.1987 -170.2352 5.0456 -19.4598 4.5752

JOB |

Energies

Energy Value Units
SCF Done: -1709.27147305 Eh
Zero-point correction 0.352061 Eh
Thermal correction to Energy 0.379666 Eh
Thermal correction to Enthalpy 0.380610 Eh
Thermal correction to Gibbs Free Energy 0.288663 Eh
Sum of electronic and zero-point Energies -1708.919412 Eh
Sum of electronic and thermal Energies -1708.891807 Eh
Sum of electronic and thermal Enthalpies -1708.890863 Eh
Sum of electronic and thermal Free Energies -1708.982810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6710 -1.3145 -1.2119 2.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7111 -171.1894 -172.7803 -3.3293 19.8845 3.0193

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