GENERAL INFO

Title: 000193842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 1 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: -815.636545467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2121 2.3364 0.0001 4.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0168 -63.5331 -67.2958 11.5499 0.0042 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -815.636544853 Eh
Zero-point correction 0.137302 Eh
Thermal correction to Energy 0.147137 Eh
Thermal correction to Enthalpy 0.148081 Eh
Thermal correction to Gibbs Free Energy 0.101725 Eh
Sum of electronic and zero-point Energies -815.499242 Eh
Sum of electronic and thermal Energies -815.489408 Eh
Sum of electronic and thermal Enthalpies -815.488464 Eh
Sum of electronic and thermal Free Energies -815.534820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2015 -2.3552 -0.0009 4.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8078 -63.4415 -67.2958 -12.1492 -0.0003 -0.0030

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