GENERAL INFO

Title: 000295852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2OS
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: -932.157700505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4286 2.7372 -0.1329 3.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6885 -87.2957 -84.3366 -3.1416 -2.4051 0.5883

JOB |

Energies

Energy Value Units
SCF Done: -932.157717916 Eh
Zero-point correction 0.195403 Eh
Thermal correction to Energy 0.209523 Eh
Thermal correction to Enthalpy 0.210467 Eh
Thermal correction to Gibbs Free Energy 0.152893 Eh
Sum of electronic and zero-point Energies -931.962315 Eh
Sum of electronic and thermal Energies -931.948195 Eh
Sum of electronic and thermal Enthalpies -931.947251 Eh
Sum of electronic and thermal Free Energies -932.004824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4091 -2.7578 0.0415 3.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6120 -87.2554 -84.7704 -3.9318 0.8697 -0.9438

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