GENERAL INFO

Title: 000258840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N4O5S2
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: -2122.88865848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9991 -3.8091 -1.8051 4.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4096 -178.4736 -195.7519 -8.1346 1.4160 -3.5778

JOB |

Energies

Energy Value Units
SCF Done: -2122.88862660 Eh
Zero-point correction 0.325211 Eh
Thermal correction to Energy 0.353351 Eh
Thermal correction to Enthalpy 0.354296 Eh
Thermal correction to Gibbs Free Energy 0.262324 Eh
Sum of electronic and zero-point Energies -2122.563416 Eh
Sum of electronic and thermal Energies -2122.535275 Eh
Sum of electronic and thermal Enthalpies -2122.534331 Eh
Sum of electronic and thermal Free Energies -2122.626302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0673 -3.6353 -2.0666 4.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0051 -177.1398 -195.5060 -8.1656 3.1597 -1.5201

Report data Creative Commons License
This HTML file Creative Commons License