GENERAL INFO

Title: 000178476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1080.56277329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1837 -1.9605 -0.0005 2.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2282 -95.4478 -109.2085 8.7563 -0.0021 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1080.56276821 Eh
Zero-point correction 0.219550 Eh
Thermal correction to Energy 0.234810 Eh
Thermal correction to Enthalpy 0.235754 Eh
Thermal correction to Gibbs Free Energy 0.175940 Eh
Sum of electronic and zero-point Energies -1080.343219 Eh
Sum of electronic and thermal Energies -1080.327958 Eh
Sum of electronic and thermal Enthalpies -1080.327014 Eh
Sum of electronic and thermal Free Energies -1080.386828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1227 2.0264 0.0005 2.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3057 -94.5107 -109.2088 -8.4338 0.0031 0.0002

Report data Creative Commons License
This HTML file Creative Commons License