GENERAL INFO

Title: 000298333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N6OS2
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: -1703.47640736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2600 -1.8272 2.2665 2.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2981 -168.2407 -141.7966 -13.1513 8.4333 9.3366

JOB |

Energies

Energy Value Units
SCF Done: -1703.47635739 Eh
Zero-point correction 0.285255 Eh
Thermal correction to Energy 0.308497 Eh
Thermal correction to Enthalpy 0.309441 Eh
Thermal correction to Gibbs Free Energy 0.225488 Eh
Sum of electronic and zero-point Energies -1703.191102 Eh
Sum of electronic and thermal Energies -1703.167860 Eh
Sum of electronic and thermal Enthalpies -1703.166916 Eh
Sum of electronic and thermal Free Energies -1703.250869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1039 2.0881 2.0428 2.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3610 -170.9090 -139.4984 -9.9972 -6.7058 -5.7707

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