GENERAL INFO

Title: 000227017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143531
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: -1481.46092245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0450 -5.0751 2.6793 6.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9443 -164.4251 -147.7856 5.4035 -7.7421 10.9712

JOB |

Energies

Energy Value Units
SCF Done: -1481.46090093 Eh
Zero-point correction 0.305355 Eh
Thermal correction to Energy 0.329831 Eh
Thermal correction to Enthalpy 0.330775 Eh
Thermal correction to Gibbs Free Energy 0.246798 Eh
Sum of electronic and zero-point Energies -1481.155546 Eh
Sum of electronic and thermal Energies -1481.131070 Eh
Sum of electronic and thermal Enthalpies -1481.130126 Eh
Sum of electronic and thermal Free Energies -1481.214103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4086 -4.7444 -2.9669 6.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3506 -162.0115 -150.6500 -0.9657 -4.2969 -12.6069

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