GENERAL INFO

Title: 000236433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N4O4S
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: -1074.02735295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5174 -4.9995 -4.0056 6.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5593 -89.9575 -83.0029 -5.3683 7.5690 -0.5987

JOB |

Energies

Energy Value Units
SCF Done: -1074.02736896 Eh
Zero-point correction 0.143136 Eh
Thermal correction to Energy 0.157014 Eh
Thermal correction to Enthalpy 0.157959 Eh
Thermal correction to Gibbs Free Energy 0.101425 Eh
Sum of electronic and zero-point Energies -1073.884233 Eh
Sum of electronic and thermal Energies -1073.870354 Eh
Sum of electronic and thermal Enthalpies -1073.869410 Eh
Sum of electronic and thermal Free Energies -1073.925944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4689 5.8518 -2.6351 6.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1673 -88.1212 -84.9791 -4.2830 -8.7498 -2.1414

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