GENERAL INFO

Title: 000223524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4S
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: -1426.25755317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7447 -5.0654 -0.3208 5.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0962 -166.1169 -141.2507 16.3322 -36.8496 -4.3495

JOB |

Energies

Energy Value Units
SCF Done: -1426.25751094 Eh
Zero-point correction 0.292705 Eh
Thermal correction to Energy 0.315786 Eh
Thermal correction to Enthalpy 0.316730 Eh
Thermal correction to Gibbs Free Energy 0.236868 Eh
Sum of electronic and zero-point Energies -1425.964806 Eh
Sum of electronic and thermal Energies -1425.941725 Eh
Sum of electronic and thermal Enthalpies -1425.940781 Eh
Sum of electronic and thermal Free Energies -1426.020643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6909 -5.0939 -0.0158 5.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9217 -166.4566 -136.7275 12.8373 -39.5746 -1.5336

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