GENERAL INFO

Title: 000211419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O7S
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: -1705.69430641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4570 -0.8981 -5.6542 7.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4066 -209.9857 -159.4865 -0.6797 -2.5311 -12.1376

JOB |

Energies

Energy Value Units
SCF Done: -1705.69428292 Eh
Zero-point correction 0.296649 Eh
Thermal correction to Energy 0.323085 Eh
Thermal correction to Enthalpy 0.324029 Eh
Thermal correction to Gibbs Free Energy 0.232868 Eh
Sum of electronic and zero-point Energies -1705.397634 Eh
Sum of electronic and thermal Energies -1705.371198 Eh
Sum of electronic and thermal Enthalpies -1705.370254 Eh
Sum of electronic and thermal Free Energies -1705.461415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3977 1.2923 5.6244 7.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5754 -211.0450 -157.6439 -0.5009 1.5824 -8.8192

Report data Creative Commons License
This HTML file Creative Commons License