GENERAL INFO

Title: 000210927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O4S
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: -1482.70738304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4672 1.5892 -2.2913 7.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2176 -148.5417 -158.5279 -9.5853 -2.2587 -0.2529

JOB |

Energies

Energy Value Units
SCF Done: -1482.70739774 Eh
Zero-point correction 0.329854 Eh
Thermal correction to Energy 0.354504 Eh
Thermal correction to Enthalpy 0.355448 Eh
Thermal correction to Gibbs Free Energy 0.269241 Eh
Sum of electronic and zero-point Energies -1482.377543 Eh
Sum of electronic and thermal Energies -1482.352894 Eh
Sum of electronic and thermal Enthalpies -1482.351950 Eh
Sum of electronic and thermal Free Energies -1482.438156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4125 1.4819 -2.5069 7.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7177 -147.7918 -157.6292 -11.2364 0.2425 -1.8807

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