GENERAL INFO

Title: 000259850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159917
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: -1154.53479582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5528 0.0447 0.0007 5.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9783 -109.6993 -115.9605 8.6762 -0.0408 -0.0339

JOB |

Energies

Energy Value Units
SCF Done: -1154.53479849 Eh
Zero-point correction 0.203437 Eh
Thermal correction to Energy 0.218180 Eh
Thermal correction to Enthalpy 0.219124 Eh
Thermal correction to Gibbs Free Energy 0.159573 Eh
Sum of electronic and zero-point Energies -1154.331361 Eh
Sum of electronic and thermal Energies -1154.316618 Eh
Sum of electronic and thermal Enthalpies -1154.315674 Eh
Sum of electronic and thermal Free Energies -1154.375225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5482 -0.2278 0.0041 5.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6766 -110.3800 -115.9610 5.9052 0.0208 -0.0092

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