GENERAL INFO

Title: 000101099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 2 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: -890.803022964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3195 -0.0838 -1.8666 6.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9293 -84.3492 -73.9473 2.5956 5.9571 -2.4244

JOB |

Energies

Energy Value Units
SCF Done: -890.803046769 Eh
Zero-point correction 0.140957 Eh
Thermal correction to Energy 0.152037 Eh
Thermal correction to Enthalpy 0.152982 Eh
Thermal correction to Gibbs Free Energy 0.102616 Eh
Sum of electronic and zero-point Energies -890.662090 Eh
Sum of electronic and thermal Energies -890.651009 Eh
Sum of electronic and thermal Enthalpies -890.650065 Eh
Sum of electronic and thermal Free Energies -890.700431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1558 -1.2553 1.9901 6.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4273 -83.7018 -72.9437 -5.7020 4.5887 -1.5035

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