GENERAL INFO

Title: 000242592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N7O4S2
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: -2096.82074159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8462 -4.5500 3.1564 5.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4573 -147.0205 -187.8402 -10.3926 -39.1158 -4.7636

JOB |

Energies

Energy Value Units
SCF Done: -2096.82077181 Eh
Zero-point correction 0.304090 Eh
Thermal correction to Energy 0.332409 Eh
Thermal correction to Enthalpy 0.333353 Eh
Thermal correction to Gibbs Free Energy 0.238647 Eh
Sum of electronic and zero-point Energies -2096.516681 Eh
Sum of electronic and thermal Energies -2096.488363 Eh
Sum of electronic and thermal Enthalpies -2096.487419 Eh
Sum of electronic and thermal Free Energies -2096.582125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8428 -4.1049 -3.7189 5.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2386 -150.1311 -190.4857 16.5884 -39.8103 11.8035

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