GENERAL INFO

Title: 000142579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 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: -848.980478331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1888 2.8135 -0.0011 3.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4404 -60.1065 -63.2541 4.5015 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -848.980475962 Eh
Zero-point correction 0.065013 Eh
Thermal correction to Energy 0.073596 Eh
Thermal correction to Enthalpy 0.074540 Eh
Thermal correction to Gibbs Free Energy 0.030466 Eh
Sum of electronic and zero-point Energies -848.915463 Eh
Sum of electronic and thermal Energies -848.906880 Eh
Sum of electronic and thermal Enthalpies -848.905936 Eh
Sum of electronic and thermal Free Energies -848.950010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1677 2.8223 -0.0002 3.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0855 -61.1319 -63.2541 4.5568 0.0008 0.0002

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