GENERAL INFO

Title: 000175082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1082.95236853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7990 -4.1692 -0.4137 8.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5496 -95.0446 -111.2244 12.1332 1.9832 0.6728

JOB |

Energies

Energy Value Units
SCF Done: -1082.95234476 Eh
Zero-point correction 0.264392 Eh
Thermal correction to Energy 0.282005 Eh
Thermal correction to Enthalpy 0.282950 Eh
Thermal correction to Gibbs Free Energy 0.216783 Eh
Sum of electronic and zero-point Energies -1082.687953 Eh
Sum of electronic and thermal Energies -1082.670339 Eh
Sum of electronic and thermal Enthalpies -1082.669395 Eh
Sum of electronic and thermal Free Energies -1082.735562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7476 -4.2826 -0.1093 8.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1798 -93.3199 -111.2064 10.9737 0.0638 0.0980

Report data Creative Commons License
This HTML file Creative Commons License