GENERAL INFO

Title: 000268711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2OS
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: -892.877544557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5262 6.2146 0.0343 6.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3328 -75.9216 -81.1272 12.9624 0.8311 0.5261

JOB |

Energies

Energy Value Units
SCF Done: -892.877573484 Eh
Zero-point correction 0.166094 Eh
Thermal correction to Energy 0.177348 Eh
Thermal correction to Enthalpy 0.178292 Eh
Thermal correction to Gibbs Free Energy 0.127680 Eh
Sum of electronic and zero-point Energies -892.711479 Eh
Sum of electronic and thermal Energies -892.700225 Eh
Sum of electronic and thermal Enthalpies -892.699281 Eh
Sum of electronic and thermal Free Energies -892.749894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2529 6.2316 -0.0018 6.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2033 -75.7996 -81.1652 12.5544 0.0055 0.0053

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