GENERAL INFO

Title: 000246994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2OS
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: -929.755324002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2557 0.0549 -1.0991 1.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7575 -92.5517 -84.3785 -8.0694 -4.7462 -0.4066

JOB |

Energies

Energy Value Units
SCF Done: -929.755310405 Eh
Zero-point correction 0.152199 Eh
Thermal correction to Energy 0.164517 Eh
Thermal correction to Enthalpy 0.165461 Eh
Thermal correction to Gibbs Free Energy 0.111345 Eh
Sum of electronic and zero-point Energies -929.603112 Eh
Sum of electronic and thermal Energies -929.590793 Eh
Sum of electronic and thermal Enthalpies -929.589849 Eh
Sum of electronic and thermal Free Energies -929.643965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 -0.1030 1.0974 1.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4497 -92.9288 -84.3375 8.1108 -3.4689 -0.8497

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