GENERAL INFO

Title: 000258716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N5O2S
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: -1055.42626692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3400 -4.7376 -0.0022 5.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4126 -91.2867 -90.0331 -4.1434 0.0285 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1055.42629145 Eh
Zero-point correction 0.166674 Eh
Thermal correction to Energy 0.180101 Eh
Thermal correction to Enthalpy 0.181045 Eh
Thermal correction to Gibbs Free Energy 0.124854 Eh
Sum of electronic and zero-point Energies -1055.259617 Eh
Sum of electronic and thermal Energies -1055.246191 Eh
Sum of electronic and thermal Enthalpies -1055.245246 Eh
Sum of electronic and thermal Free Energies -1055.301437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8881 4.9351 -0.0076 5.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3329 -90.1353 -90.0339 2.0543 -0.0315 -0.0044

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