GENERAL INFO

Title: 000290146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N5S
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: -1095.36792040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7582 -1.9143 -0.9775 5.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0162 -113.7955 -104.1748 7.9067 -4.4470 11.8256

JOB |

Energies

Energy Value Units
SCF Done: -1095.36782452 Eh
Zero-point correction 0.189214 Eh
Thermal correction to Energy 0.202394 Eh
Thermal correction to Enthalpy 0.203338 Eh
Thermal correction to Gibbs Free Energy 0.146470 Eh
Sum of electronic and zero-point Energies -1095.178611 Eh
Sum of electronic and thermal Energies -1095.165431 Eh
Sum of electronic and thermal Enthalpies -1095.164486 Eh
Sum of electronic and thermal Free Energies -1095.221355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0275 -0.4382 -1.3385 5.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5088 -123.5823 -96.9409 7.0222 0.2988 3.8446

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