GENERAL INFO

Title: 000260837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N7O2S
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: -1396.56620376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0716 0.2537 -5.3519 6.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7549 -118.9349 -144.9356 -5.0233 -23.0301 -2.8795

JOB |

Energies

Energy Value Units
SCF Done: -1396.56619719 Eh
Zero-point correction 0.278517 Eh
Thermal correction to Energy 0.298980 Eh
Thermal correction to Enthalpy 0.299924 Eh
Thermal correction to Gibbs Free Energy 0.228323 Eh
Sum of electronic and zero-point Energies -1396.287680 Eh
Sum of electronic and thermal Energies -1396.267217 Eh
Sum of electronic and thermal Enthalpies -1396.266273 Eh
Sum of electronic and thermal Free Energies -1396.337875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2976 0.4618 -5.1578 6.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0863 -118.7631 -141.8048 -4.1673 -21.1771 -1.5264

Report data Creative Commons License
This HTML file Creative Commons License