GENERAL INFO

Title: 000234000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4OS2
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: -1591.75307431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1256 2.8931 -0.2367 6.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3746 -138.2581 -127.1718 16.0270 1.0351 -3.2776

JOB |

Energies

Energy Value Units
SCF Done: -1591.75303918 Eh
Zero-point correction 0.231285 Eh
Thermal correction to Energy 0.250457 Eh
Thermal correction to Enthalpy 0.251401 Eh
Thermal correction to Gibbs Free Energy 0.181690 Eh
Sum of electronic and zero-point Energies -1591.521754 Eh
Sum of electronic and thermal Energies -1591.502583 Eh
Sum of electronic and thermal Enthalpies -1591.501638 Eh
Sum of electronic and thermal Free Energies -1591.571349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1237 2.9032 -0.1480 6.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2795 -138.9738 -128.2526 -17.1550 2.5685 4.3153

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