GENERAL INFO

Title: 000239714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClN3S
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: -1560.73424489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2371 3.3332 0.0007 3.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4690 -107.0234 -131.2572 -11.4457 -0.0029 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1560.73426274 Eh
Zero-point correction 0.206813 Eh
Thermal correction to Energy 0.222920 Eh
Thermal correction to Enthalpy 0.223864 Eh
Thermal correction to Gibbs Free Energy 0.160741 Eh
Sum of electronic and zero-point Energies -1560.527450 Eh
Sum of electronic and thermal Energies -1560.511343 Eh
Sum of electronic and thermal Enthalpies -1560.510399 Eh
Sum of electronic and thermal Free Energies -1560.573522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4595 -3.2422 0.0000 3.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1443 -105.8548 -131.2576 9.6088 -0.0001 0.0001

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