GENERAL INFO

Title: 000268889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164065
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: -1475.44290655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.5160 0.0170 0.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1085 -104.3372 -112.4647 -0.0166 2.8555 -0.1578

JOB |

Energies

Energy Value Units
SCF Done: -1475.44290212 Eh
Zero-point correction 0.186346 Eh
Thermal correction to Energy 0.201868 Eh
Thermal correction to Enthalpy 0.202812 Eh
Thermal correction to Gibbs Free Energy 0.140867 Eh
Sum of electronic and zero-point Energies -1475.256556 Eh
Sum of electronic and thermal Energies -1475.241034 Eh
Sum of electronic and thermal Enthalpies -1475.240090 Eh
Sum of electronic and thermal Free Energies -1475.302035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 -0.5160 -0.0105 0.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0076 -104.4589 -112.5679 0.0042 2.6277 0.0236

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