GENERAL INFO

Title: 000004084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 O 4 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: -1520.88644153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4710 -4.2115 -3.6565 5.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0594 -153.7120 -148.1715 -9.3207 13.7856 -0.0456

JOB |

Energies

Energy Value Units
SCF Done: -1520.88641901 Eh
Zero-point correction 0.336246 Eh
Thermal correction to Energy 0.361032 Eh
Thermal correction to Enthalpy 0.361976 Eh
Thermal correction to Gibbs Free Energy 0.276242 Eh
Sum of electronic and zero-point Energies -1520.550173 Eh
Sum of electronic and thermal Energies -1520.525387 Eh
Sum of electronic and thermal Enthalpies -1520.524443 Eh
Sum of electronic and thermal Free Energies -1520.610177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2898 -3.1648 4.6075 5.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6180 -153.4739 -148.5285 11.8178 12.1557 1.0091

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