GENERAL INFO

Title: 000035167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 4 S 2
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: -1288.27349748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3235 -0.2776 -0.0207 0.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3726 -99.1997 -94.1745 -5.1725 -0.1458 -0.4758

JOB |

Energies

Energy Value Units
SCF Done: -1288.27351428 Eh
Zero-point correction 0.191270 Eh
Thermal correction to Energy 0.206823 Eh
Thermal correction to Enthalpy 0.207767 Eh
Thermal correction to Gibbs Free Energy 0.145969 Eh
Sum of electronic and zero-point Energies -1288.082244 Eh
Sum of electronic and thermal Energies -1288.066691 Eh
Sum of electronic and thermal Enthalpies -1288.065747 Eh
Sum of electronic and thermal Free Energies -1288.127545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3314 0.2688 0.0044 0.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5670 -98.9328 -94.1338 -6.1265 -0.0492 0.0203

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