GENERAL INFO

Title: 000287679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4OS
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: -1230.55217041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0791 2.5707 1.5199 4.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4883 -124.1680 -122.3637 4.8320 4.9730 3.8364

JOB |

Energies

Energy Value Units
SCF Done: -1230.55216968 Eh
Zero-point correction 0.213056 Eh
Thermal correction to Energy 0.229504 Eh
Thermal correction to Enthalpy 0.230448 Eh
Thermal correction to Gibbs Free Energy 0.166066 Eh
Sum of electronic and zero-point Energies -1230.339114 Eh
Sum of electronic and thermal Energies -1230.322666 Eh
Sum of electronic and thermal Enthalpies -1230.321722 Eh
Sum of electronic and thermal Free Energies -1230.386103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1475 -2.8931 0.3486 4.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4681 -117.9353 -126.8298 -6.5275 -0.5679 2.3494

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