GENERAL INFO

Title: 000133125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 4 O 5 S 2
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: -1623.33138878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8956 -2.4382 0.8083 4.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2173 -127.1269 -109.8557 1.6850 24.5244 2.8565

JOB |

Energies

Energy Value Units
SCF Done: -1623.33136445 Eh
Zero-point correction 0.157471 Eh
Thermal correction to Energy 0.175723 Eh
Thermal correction to Enthalpy 0.176667 Eh
Thermal correction to Gibbs Free Energy 0.107426 Eh
Sum of electronic and zero-point Energies -1623.173894 Eh
Sum of electronic and thermal Energies -1623.155642 Eh
Sum of electronic and thermal Enthalpies -1623.154698 Eh
Sum of electronic and thermal Free Energies -1623.223938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8183 2.4440 1.1053 4.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1626 -126.8821 -111.2768 5.3302 -23.9634 -5.8585

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