GENERAL INFO

Title: 000052998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 5 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: -1533.45703929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7659 -2.1158 -4.8898 7.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3417 -129.9515 -157.5779 -18.2385 -2.5658 -1.0881

JOB |

Energies

Energy Value Units
SCF Done: -1533.45698490 Eh
Zero-point correction 0.270097 Eh
Thermal correction to Energy 0.294319 Eh
Thermal correction to Enthalpy 0.295263 Eh
Thermal correction to Gibbs Free Energy 0.212731 Eh
Sum of electronic and zero-point Energies -1533.186888 Eh
Sum of electronic and thermal Energies -1533.162666 Eh
Sum of electronic and thermal Enthalpies -1533.161721 Eh
Sum of electronic and thermal Free Energies -1533.244254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6061 3.9482 3.7815 7.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1241 -134.8104 -152.7084 16.7152 -5.4835 -10.5367

Report data Creative Commons License
This HTML file Creative Commons License