GENERAL INFO

Title: 000268527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2S
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: -1006.79094098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1645 -1.5653 2.8103 6.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0516 -94.2494 -108.0285 0.9654 4.1434 1.2386

JOB |

Energies

Energy Value Units
SCF Done: -1006.79090761 Eh
Zero-point correction 0.168820 Eh
Thermal correction to Energy 0.182994 Eh
Thermal correction to Enthalpy 0.183939 Eh
Thermal correction to Gibbs Free Energy 0.127114 Eh
Sum of electronic and zero-point Energies -1006.622088 Eh
Sum of electronic and thermal Energies -1006.607913 Eh
Sum of electronic and thermal Enthalpies -1006.606969 Eh
Sum of electronic and thermal Free Energies -1006.663794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2560 -2.4404 -1.8040 6.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6012 -98.6112 -103.5605 -1.3244 6.5035 -6.5974

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