GENERAL INFO

Title: 000116783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1482.61865844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5552 -5.3710 3.3549 8.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2836 -156.5930 -165.7934 -2.5743 -23.0764 -8.8307

JOB |

Energies

Energy Value Units
SCF Done: -1482.61866385 Eh
Zero-point correction 0.329898 Eh
Thermal correction to Energy 0.354010 Eh
Thermal correction to Enthalpy 0.354954 Eh
Thermal correction to Gibbs Free Energy 0.272212 Eh
Sum of electronic and zero-point Energies -1482.288765 Eh
Sum of electronic and thermal Energies -1482.264654 Eh
Sum of electronic and thermal Enthalpies -1482.263709 Eh
Sum of electronic and thermal Free Energies -1482.346451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3204 -4.3372 -4.8833 8.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0222 -162.0940 -161.8567 9.7938 -19.2611 9.7075

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