GENERAL INFO

Title: 000295680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4OS
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: -1154.49419498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9505 -1.4969 -1.3570 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8385 -115.0363 -115.1292 8.3439 6.6687 -1.3384

JOB |

Energies

Energy Value Units
SCF Done: -1154.49416469 Eh
Zero-point correction 0.203020 Eh
Thermal correction to Energy 0.218528 Eh
Thermal correction to Enthalpy 0.219472 Eh
Thermal correction to Gibbs Free Energy 0.159075 Eh
Sum of electronic and zero-point Energies -1154.291145 Eh
Sum of electronic and thermal Energies -1154.275637 Eh
Sum of electronic and thermal Enthalpies -1154.274693 Eh
Sum of electronic and thermal Free Energies -1154.335089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8313 -1.9493 -0.7036 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0373 -114.8806 -114.3626 12.7305 1.9701 -1.5129

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