GENERAL INFO

Title: 000231021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N4S
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: -1349.33572360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6568 0.0678 -0.2340 2.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7034 -141.9315 -144.0980 3.1478 -8.2729 7.5807

JOB |

Energies

Energy Value Units
SCF Done: -1349.33571661 Eh
Zero-point correction 0.307705 Eh
Thermal correction to Energy 0.326867 Eh
Thermal correction to Enthalpy 0.327811 Eh
Thermal correction to Gibbs Free Energy 0.255997 Eh
Sum of electronic and zero-point Energies -1349.028011 Eh
Sum of electronic and thermal Energies -1349.008850 Eh
Sum of electronic and thermal Enthalpies -1349.007906 Eh
Sum of electronic and thermal Free Energies -1349.079719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6539 0.0567 0.2684 2.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8084 -135.8242 -150.3896 1.5739 8.1444 2.6520

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