GENERAL INFO

Title: 000236056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5O3S
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: -1092.34287624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6502 1.0704 -1.9059 4.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8445 -83.0930 -89.3326 22.7141 13.2900 -6.5970

JOB |

Energies

Energy Value Units
SCF Done: -1092.34287076 Eh
Zero-point correction 0.162458 Eh
Thermal correction to Energy 0.177872 Eh
Thermal correction to Enthalpy 0.178816 Eh
Thermal correction to Gibbs Free Energy 0.119128 Eh
Sum of electronic and zero-point Energies -1092.180413 Eh
Sum of electronic and thermal Energies -1092.164999 Eh
Sum of electronic and thermal Enthalpies -1092.164055 Eh
Sum of electronic and thermal Free Energies -1092.223743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6921 -1.1000 1.8055 4.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5787 -83.8737 -90.2933 -23.3361 -12.7070 -6.9609

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