GENERAL INFO

Title: 000258713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N6S
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: -1150.67072483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3585 -2.6333 -0.0152 5.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5912 -101.8016 -106.5758 -13.7901 0.0883 -0.0262

JOB |

Energies

Energy Value Units
SCF Done: -1150.67072919 Eh
Zero-point correction 0.204766 Eh
Thermal correction to Energy 0.218992 Eh
Thermal correction to Enthalpy 0.219936 Eh
Thermal correction to Gibbs Free Energy 0.162089 Eh
Sum of electronic and zero-point Energies -1150.465963 Eh
Sum of electronic and thermal Energies -1150.451738 Eh
Sum of electronic and thermal Enthalpies -1150.450793 Eh
Sum of electronic and thermal Free Energies -1150.508640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4873 2.3544 -0.0139 5.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8214 -99.7509 -106.5764 -11.4977 -0.0539 -0.0779

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