GENERAL INFO

Title: 000108015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1384.35047596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9198 -5.7895 4.8002 7.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7920 -129.3576 -143.4880 -8.8253 -14.6509 5.2566

JOB |

Energies

Energy Value Units
SCF Done: -1384.35042638 Eh
Zero-point correction 0.283030 Eh
Thermal correction to Energy 0.305479 Eh
Thermal correction to Enthalpy 0.306423 Eh
Thermal correction to Gibbs Free Energy 0.229741 Eh
Sum of electronic and zero-point Energies -1384.067396 Eh
Sum of electronic and thermal Energies -1384.044948 Eh
Sum of electronic and thermal Enthalpies -1384.044003 Eh
Sum of electronic and thermal Free Energies -1384.120685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8910 5.5320 -5.3713 7.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3069 -132.2819 -145.9994 -5.4932 6.6397 0.9670

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