GENERAL INFO

Title: 000268622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2OS
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: -969.023275334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3273 0.4142 0.4879 2.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3952 -84.8126 -92.1422 -2.2806 -0.7241 -1.1484

JOB |

Energies

Energy Value Units
SCF Done: -969.023271858 Eh
Zero-point correction 0.181804 Eh
Thermal correction to Energy 0.195160 Eh
Thermal correction to Enthalpy 0.196104 Eh
Thermal correction to Gibbs Free Energy 0.141486 Eh
Sum of electronic and zero-point Energies -968.841468 Eh
Sum of electronic and thermal Energies -968.828112 Eh
Sum of electronic and thermal Enthalpies -968.827167 Eh
Sum of electronic and thermal Free Energies -968.881785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2802 -0.5699 0.5499 2.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3984 -85.4345 -92.0846 -2.3372 0.1332 1.8295

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