GENERAL INFO

Title: 000269498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3S
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: -986.006492970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2743 3.7215 0.0015 3.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6999 -93.4148 -98.9906 -3.4267 0.0025 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -986.006517276 Eh
Zero-point correction 0.177431 Eh
Thermal correction to Energy 0.189759 Eh
Thermal correction to Enthalpy 0.190703 Eh
Thermal correction to Gibbs Free Energy 0.137973 Eh
Sum of electronic and zero-point Energies -985.829086 Eh
Sum of electronic and thermal Energies -985.816758 Eh
Sum of electronic and thermal Enthalpies -985.815814 Eh
Sum of electronic and thermal Free Energies -985.868544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1280 3.7685 0.0000 3.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5493 -94.1968 -98.9914 -1.1237 -0.0011 0.0015

Report data Creative Commons License
This HTML file Creative Commons License