GENERAL INFO

Title: 000082602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 3 S 1
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: -1098.34131497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5843 -3.6572 2.0191 4.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7067 -105.8518 -93.4041 6.5896 -13.4943 -5.1055

JOB |

Energies

Energy Value Units
SCF Done: -1098.34133898 Eh
Zero-point correction 0.190490 Eh
Thermal correction to Energy 0.206072 Eh
Thermal correction to Enthalpy 0.207017 Eh
Thermal correction to Gibbs Free Energy 0.146256 Eh
Sum of electronic and zero-point Energies -1098.150849 Eh
Sum of electronic and thermal Energies -1098.135267 Eh
Sum of electronic and thermal Enthalpies -1098.134322 Eh
Sum of electronic and thermal Free Energies -1098.195083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1422 -4.1406 -0.7941 4.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9158 -104.9645 -98.9871 -3.4958 -9.2174 5.6875

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