GENERAL INFO

Title: 000256785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N7O5S2
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: -2287.56503511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4686 -4.0714 -3.3795 5.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6050 -187.9244 -213.7000 9.6021 -50.8688 -8.2794

JOB |

Energies

Energy Value Units
SCF Done: -2287.56508158 Eh
Zero-point correction 0.350460 Eh
Thermal correction to Energy 0.381977 Eh
Thermal correction to Enthalpy 0.382921 Eh
Thermal correction to Gibbs Free Energy 0.280988 Eh
Sum of electronic and zero-point Energies -2287.214621 Eh
Sum of electronic and thermal Energies -2287.183105 Eh
Sum of electronic and thermal Enthalpies -2287.182160 Eh
Sum of electronic and thermal Free Energies -2287.284094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5096 5.0529 1.5597 5.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7665 -197.2758 -201.2488 12.6226 50.4090 -15.4876

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