GENERAL INFO

Title: 000270976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N10O2S
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: -1714.64887087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1340 -3.8788 0.3932 7.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0887 -192.3823 -156.2325 -18.4113 7.8510 -9.8755

JOB |

Energies

Energy Value Units
SCF Done: -1714.64887232 Eh
Zero-point correction 0.346725 Eh
Thermal correction to Energy 0.373816 Eh
Thermal correction to Enthalpy 0.374760 Eh
Thermal correction to Gibbs Free Energy 0.287676 Eh
Sum of electronic and zero-point Energies -1714.302147 Eh
Sum of electronic and thermal Energies -1714.275056 Eh
Sum of electronic and thermal Enthalpies -1714.274112 Eh
Sum of electronic and thermal Free Energies -1714.361196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5437 -2.6397 3.8898 7.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0118 -184.8151 -169.5163 -3.9061 14.1926 18.1459

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