GENERAL INFO

Title: 000241173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N8O2S2
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: -1924.92367955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.9392 0.0033 0.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8270 -154.0242 -163.9041 -0.0226 18.7824 0.0233

JOB |

Energies

Energy Value Units
SCF Done: -1924.92366076 Eh
Zero-point correction 0.289506 Eh
Thermal correction to Energy 0.312238 Eh
Thermal correction to Enthalpy 0.313182 Eh
Thermal correction to Gibbs Free Energy 0.234047 Eh
Sum of electronic and zero-point Energies -1924.634154 Eh
Sum of electronic and thermal Energies -1924.611423 Eh
Sum of electronic and thermal Enthalpies -1924.610479 Eh
Sum of electronic and thermal Free Energies -1924.689614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.9393 0.0012 0.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3957 -153.4120 -161.3353 0.0340 -14.9339 0.0005

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