GENERAL INFO

Title: 000268688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O2S2
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: -1475.43821743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 2.6949 -0.0368 2.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5452 -89.2149 -120.0931 -0.2537 -21.9128 -0.5170

JOB |

Energies

Energy Value Units
SCF Done: -1475.43818612 Eh
Zero-point correction 0.186955 Eh
Thermal correction to Energy 0.202594 Eh
Thermal correction to Enthalpy 0.203538 Eh
Thermal correction to Gibbs Free Energy 0.140656 Eh
Sum of electronic and zero-point Energies -1475.251231 Eh
Sum of electronic and thermal Energies -1475.235592 Eh
Sum of electronic and thermal Enthalpies -1475.234648 Eh
Sum of electronic and thermal Free Energies -1475.297530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 2.6951 0.0166 2.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5827 -87.3233 -116.0653 0.0134 -20.5376 0.0252

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