GENERAL INFO

Title: 000002646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1634.09119303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5825 2.1306 5.9688 7.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9966 -171.8862 -160.1011 3.0389 -9.7058 1.1628

JOB |

Energies

Energy Value Units
SCF Done: -1634.09117205 Eh
Zero-point correction 0.345909 Eh
Thermal correction to Energy 0.372901 Eh
Thermal correction to Enthalpy 0.373845 Eh
Thermal correction to Gibbs Free Energy 0.284915 Eh
Sum of electronic and zero-point Energies -1633.745263 Eh
Sum of electronic and thermal Energies -1633.718271 Eh
Sum of electronic and thermal Enthalpies -1633.717327 Eh
Sum of electronic and thermal Free Energies -1633.806257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2158 1.5880 -6.3355 7.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7374 -171.1497 -160.3448 -3.9732 -8.3796 -2.5067

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