GENERAL INFO

Title: 000145861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 S 1
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: -927.131070921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7521 -5.2080 0.0006 6.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6864 -76.8564 -84.9828 13.8803 -0.0008 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -927.131066798 Eh
Zero-point correction 0.175553 Eh
Thermal correction to Energy 0.188079 Eh
Thermal correction to Enthalpy 0.189024 Eh
Thermal correction to Gibbs Free Energy 0.135467 Eh
Sum of electronic and zero-point Energies -926.955514 Eh
Sum of electronic and thermal Energies -926.942987 Eh
Sum of electronic and thermal Enthalpies -926.942043 Eh
Sum of electronic and thermal Free Energies -926.995600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8280 -5.1525 0.0006 6.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5100 -77.9340 -84.9827 15.9233 -0.0002 0.0007

Report data Creative Commons License
This HTML file Creative Commons License