GENERAL INFO

Title: 000130793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 S 1
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: -947.977773309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8725 -1.1630 -0.2056 4.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8042 -78.6235 -92.1592 1.3082 -1.0527 -0.0529

JOB |

Energies

Energy Value Units
SCF Done: -947.977779619 Eh
Zero-point correction 0.173278 Eh
Thermal correction to Energy 0.184773 Eh
Thermal correction to Enthalpy 0.185717 Eh
Thermal correction to Gibbs Free Energy 0.136037 Eh
Sum of electronic and zero-point Energies -947.804501 Eh
Sum of electronic and thermal Energies -947.793007 Eh
Sum of electronic and thermal Enthalpies -947.792063 Eh
Sum of electronic and thermal Free Energies -947.841743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8316 -1.2923 -0.2015 4.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3120 -78.2728 -92.1544 1.4830 -1.2048 0.0278

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