GENERAL INFO

Title: 000279494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O2S
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: -1307.99323702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5562 3.5907 -1.1139 4.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9666 -121.4129 -132.3223 5.1080 -4.8650 14.3121

JOB |

Energies

Energy Value Units
SCF Done: -1307.99321915 Eh
Zero-point correction 0.262442 Eh
Thermal correction to Energy 0.281802 Eh
Thermal correction to Enthalpy 0.282746 Eh
Thermal correction to Gibbs Free Energy 0.213396 Eh
Sum of electronic and zero-point Energies -1307.730777 Eh
Sum of electronic and thermal Energies -1307.711418 Eh
Sum of electronic and thermal Enthalpies -1307.710473 Eh
Sum of electronic and thermal Free Energies -1307.779823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9671 -0.9974 3.2966 4.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0787 -113.8726 -140.7547 4.9905 4.1341 -6.4232

Report data Creative Commons License
This HTML file Creative Commons License