GENERAL INFO

Title: 000280907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2OS
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: -815.608708954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3093 3.7360 -0.0012 3.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8407 -69.1387 -67.9393 10.1198 -0.0019 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -815.608719195 Eh
Zero-point correction 0.133730 Eh
Thermal correction to Energy 0.143753 Eh
Thermal correction to Enthalpy 0.144697 Eh
Thermal correction to Gibbs Free Energy 0.096200 Eh
Sum of electronic and zero-point Energies -815.474989 Eh
Sum of electronic and thermal Energies -815.464967 Eh
Sum of electronic and thermal Enthalpies -815.464022 Eh
Sum of electronic and thermal Free Energies -815.512519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2084 -3.7429 0.0036 3.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3623 -70.1713 -67.9392 10.9220 -0.0126 0.0021

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