GENERAL INFO

Title: 000051509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 6 S 1
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: -1576.43655978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1133 -2.8800 -1.7642 3.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2366 -170.5396 -143.6382 -15.7334 -0.7941 11.7316

JOB |

Energies

Energy Value Units
SCF Done: -1576.43654543 Eh
Zero-point correction 0.299270 Eh
Thermal correction to Energy 0.323806 Eh
Thermal correction to Enthalpy 0.324750 Eh
Thermal correction to Gibbs Free Energy 0.240907 Eh
Sum of electronic and zero-point Energies -1576.137275 Eh
Sum of electronic and thermal Energies -1576.112739 Eh
Sum of electronic and thermal Enthalpies -1576.111795 Eh
Sum of electronic and thermal Free Energies -1576.195639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0813 -2.8597 -1.8339 3.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6806 -171.8034 -143.5934 -14.7325 -0.5767 11.3576

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