GENERAL INFO

Title: 000130512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1062.49060653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8810 -1.9487 -0.1181 7.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5123 -80.1651 -105.9787 -0.3186 0.5534 2.6949

JOB |

Energies

Energy Value Units
SCF Done: -1062.49062020 Eh
Zero-point correction 0.204075 Eh
Thermal correction to Energy 0.216477 Eh
Thermal correction to Enthalpy 0.217422 Eh
Thermal correction to Gibbs Free Energy 0.165202 Eh
Sum of electronic and zero-point Energies -1062.286545 Eh
Sum of electronic and thermal Energies -1062.274143 Eh
Sum of electronic and thermal Enthalpies -1062.273199 Eh
Sum of electronic and thermal Free Energies -1062.325418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6398 0.9214 0.3940 6.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2734 -81.1099 -105.5358 2.3232 -0.9948 4.1986

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