GENERAL INFO

Title: 000275446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N4O6S
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: -1837.93144127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1729 0.0846 -3.9130 9.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2976 -174.9531 -186.9957 7.9926 -9.1549 -20.6739

JOB |

Energies

Energy Value Units
SCF Done: -1837.93141151 Eh
Zero-point correction 0.329190 Eh
Thermal correction to Energy 0.356480 Eh
Thermal correction to Enthalpy 0.357424 Eh
Thermal correction to Gibbs Free Energy 0.267387 Eh
Sum of electronic and zero-point Energies -1837.602221 Eh
Sum of electronic and thermal Energies -1837.574932 Eh
Sum of electronic and thermal Enthalpies -1837.573988 Eh
Sum of electronic and thermal Free Energies -1837.664025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3719 2.5413 -2.2752 9.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9844 -179.7579 -196.5060 19.3563 13.9151 11.7651

Report data Creative Commons License
This HTML file Creative Commons License