GENERAL INFO

Title: 000265882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N2O3S
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: -889.815329469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1421 1.7417 2.3671 3.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6272 -59.6889 -68.8023 7.9631 1.3837 -4.5290

JOB |

Energies

Energy Value Units
SCF Done: -889.815312216 Eh
Zero-point correction 0.132170 Eh
Thermal correction to Energy 0.143907 Eh
Thermal correction to Enthalpy 0.144851 Eh
Thermal correction to Gibbs Free Energy 0.092641 Eh
Sum of electronic and zero-point Energies -889.683142 Eh
Sum of electronic and thermal Energies -889.671405 Eh
Sum of electronic and thermal Enthalpies -889.670461 Eh
Sum of electronic and thermal Free Energies -889.722671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0320 0.3433 -2.9590 3.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7321 -59.2477 -71.3535 -4.9450 4.4948 -1.7317

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