GENERAL INFO

Title: 000227016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O4S
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: -1481.46938793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9773 3.7293 -6.0026 7.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5332 -161.5710 -152.0707 -21.2194 10.0518 2.9244

JOB |

Energies

Energy Value Units
SCF Done: -1481.46937996 Eh
Zero-point correction 0.305657 Eh
Thermal correction to Energy 0.330103 Eh
Thermal correction to Enthalpy 0.331048 Eh
Thermal correction to Gibbs Free Energy 0.246509 Eh
Sum of electronic and zero-point Energies -1481.163723 Eh
Sum of electronic and thermal Energies -1481.139276 Eh
Sum of electronic and thermal Enthalpies -1481.138332 Eh
Sum of electronic and thermal Free Energies -1481.222871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8039 3.6465 -6.0783 7.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3236 -163.3134 -152.4337 -15.2567 10.8064 3.4043

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