GENERAL INFO

Title: 000109073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 4 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1457.33383697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5953 -3.3295 0.7312 12.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7214 -105.5216 -129.6690 -21.1389 -6.9524 2.1944

JOB |

Energies

Energy Value Units
SCF Done: -1457.33383377 Eh
Zero-point correction 0.252537 Eh
Thermal correction to Energy 0.275726 Eh
Thermal correction to Enthalpy 0.276670 Eh
Thermal correction to Gibbs Free Energy 0.197588 Eh
Sum of electronic and zero-point Energies -1457.081296 Eh
Sum of electronic and thermal Energies -1457.058108 Eh
Sum of electronic and thermal Enthalpies -1457.057164 Eh
Sum of electronic and thermal Free Energies -1457.136246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6357 4.1474 0.2401 13.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1604 -105.8886 -130.4445 17.8175 1.3047 0.4215

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