GENERAL INFO

Title: 000053855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 O 3 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: -1345.18471029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3858 -0.4407 1.5482 7.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0993 -157.7300 -122.3530 -0.1045 -6.3946 -16.7502

JOB |

Energies

Energy Value Units
SCF Done: -1345.18470203 Eh
Zero-point correction 0.260855 Eh
Thermal correction to Energy 0.281113 Eh
Thermal correction to Enthalpy 0.282057 Eh
Thermal correction to Gibbs Free Energy 0.208797 Eh
Sum of electronic and zero-point Energies -1344.923847 Eh
Sum of electronic and thermal Energies -1344.903589 Eh
Sum of electronic and thermal Enthalpies -1344.902645 Eh
Sum of electronic and thermal Free Energies -1344.975905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2941 -0.8973 -1.7744 7.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0744 -160.4718 -118.8785 5.2490 7.5569 -11.1842

Report data Creative Commons License
This HTML file Creative Commons License