GENERAL INFO

Title: 000116533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 S 3
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: -1536.34472584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.6909 -0.0004 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9989 -89.0575 -87.3887 -0.0036 -0.0117 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1536.34472576 Eh
Zero-point correction 0.130204 Eh
Thermal correction to Energy 0.144921 Eh
Thermal correction to Enthalpy 0.145865 Eh
Thermal correction to Gibbs Free Energy 0.081628 Eh
Sum of electronic and zero-point Energies -1536.214522 Eh
Sum of electronic and thermal Energies -1536.199805 Eh
Sum of electronic and thermal Enthalpies -1536.198860 Eh
Sum of electronic and thermal Free Energies -1536.263097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6909 0.0007 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9987 -89.7635 -87.3890 0.0000 -0.1280 -0.0006

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