GENERAL INFO

Title: 000228161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O5S
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: -1648.67584756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3970 -6.7772 -0.3063 8.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5866 -170.0728 -176.6460 -25.0318 43.6135 -2.3988

JOB |

Energies

Energy Value Units
SCF Done: -1648.67584215 Eh
Zero-point correction 0.307957 Eh
Thermal correction to Energy 0.333867 Eh
Thermal correction to Enthalpy 0.334811 Eh
Thermal correction to Gibbs Free Energy 0.245679 Eh
Sum of electronic and zero-point Energies -1648.367885 Eh
Sum of electronic and thermal Energies -1648.341975 Eh
Sum of electronic and thermal Enthalpies -1648.341031 Eh
Sum of electronic and thermal Free Energies -1648.430164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4069 5.5631 -2.2770 8.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0138 -171.8551 -168.1010 6.7039 -50.7244 5.1859

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