GENERAL INFO

Title: 000248408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O4S
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: -1151.49774089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3690 3.2898 1.2449 4.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7402 -80.3461 -101.2423 -7.6470 6.9723 -5.5098

JOB |

Energies

Energy Value Units
SCF Done: -1151.49773026 Eh
Zero-point correction 0.179281 Eh
Thermal correction to Energy 0.195078 Eh
Thermal correction to Enthalpy 0.196022 Eh
Thermal correction to Gibbs Free Energy 0.137030 Eh
Sum of electronic and zero-point Energies -1151.318449 Eh
Sum of electronic and thermal Energies -1151.302653 Eh
Sum of electronic and thermal Enthalpies -1151.301708 Eh
Sum of electronic and thermal Free Energies -1151.360700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3864 3.0376 -1.7398 4.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2731 -80.4533 -102.9722 9.5729 6.1915 2.9147

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