GENERAL INFO

Title: 000236059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O3S
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: -1076.29586785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7156 0.4221 -2.9588 5.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9476 -87.4244 -88.4380 19.4353 9.3980 -7.5871

JOB |

Energies

Energy Value Units
SCF Done: -1076.29586225 Eh
Zero-point correction 0.172514 Eh
Thermal correction to Energy 0.187526 Eh
Thermal correction to Enthalpy 0.188470 Eh
Thermal correction to Gibbs Free Energy 0.129801 Eh
Sum of electronic and zero-point Energies -1076.123349 Eh
Sum of electronic and thermal Energies -1076.108337 Eh
Sum of electronic and thermal Enthalpies -1076.107393 Eh
Sum of electronic and thermal Free Energies -1076.166061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8528 -0.4592 2.7216 5.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0638 -87.4187 -89.8239 -19.7720 -9.2888 -8.0450

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