GENERAL INFO

Title: 000005430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -946.779546118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3000 2.1474 0.0002 2.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0458 -80.5081 -93.0379 0.6609 0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -946.779542353 Eh
Zero-point correction 0.150686 Eh
Thermal correction to Energy 0.161078 Eh
Thermal correction to Enthalpy 0.162022 Eh
Thermal correction to Gibbs Free Energy 0.113617 Eh
Sum of electronic and zero-point Energies -946.628856 Eh
Sum of electronic and thermal Energies -946.618464 Eh
Sum of electronic and thermal Enthalpies -946.617520 Eh
Sum of electronic and thermal Free Energies -946.665926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2438 2.1806 0.0002 2.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0530 -80.2775 -93.0379 0.1123 0.0000 0.0003

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