GENERAL INFO

Title: 000236060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136720
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: -1151.31452948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6976 -4.8453 2.8834 5.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3305 -92.6779 -96.5268 22.2298 10.4805 1.5917

JOB |

Energies

Energy Value Units
SCF Done: -1151.31457081 Eh
Zero-point correction 0.174945 Eh
Thermal correction to Energy 0.191697 Eh
Thermal correction to Enthalpy 0.192641 Eh
Thermal correction to Gibbs Free Energy 0.129898 Eh
Sum of electronic and zero-point Energies -1151.139626 Eh
Sum of electronic and thermal Energies -1151.122874 Eh
Sum of electronic and thermal Enthalpies -1151.121930 Eh
Sum of electronic and thermal Free Energies -1151.184673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2189 -4.7990 3.0327 5.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2885 -105.4162 -98.7333 21.4624 8.0057 -2.2799

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