GENERAL INFO

Title: 000220992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132998
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: -1426.42414015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8579 -4.2640 -2.2448 5.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9589 -138.0830 -144.0910 -1.6037 -38.8902 3.0061

JOB |

Energies

Energy Value Units
SCF Done: -1426.42423603 Eh
Zero-point correction 0.292600 Eh
Thermal correction to Energy 0.314019 Eh
Thermal correction to Enthalpy 0.314963 Eh
Thermal correction to Gibbs Free Energy 0.239569 Eh
Sum of electronic and zero-point Energies -1426.131636 Eh
Sum of electronic and thermal Energies -1426.110217 Eh
Sum of electronic and thermal Enthalpies -1426.109273 Eh
Sum of electronic and thermal Free Energies -1426.184667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6541 4.8150 0.8634 5.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1052 -135.3821 -139.0551 14.5625 37.7063 2.8183

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