GENERAL INFO

Title: 000295804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186766
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: -892.901593616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 2.4217 -1.2903 3.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5613 -83.9664 -78.6376 3.2212 0.0930 2.1339

JOB |

Energies

Energy Value Units
SCF Done: -892.901589928 Eh
Zero-point correction 0.167608 Eh
Thermal correction to Energy 0.180344 Eh
Thermal correction to Enthalpy 0.181288 Eh
Thermal correction to Gibbs Free Energy 0.126855 Eh
Sum of electronic and zero-point Energies -892.733982 Eh
Sum of electronic and thermal Energies -892.721246 Eh
Sum of electronic and thermal Enthalpies -892.720302 Eh
Sum of electronic and thermal Free Energies -892.774735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9485 -2.7549 0.0098 3.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8571 -84.2976 -78.1021 -3.6080 -0.7397 -0.5562

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