GENERAL INFO

Title: 000005337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 4 O 2 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: -1306.26771613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6133 11.8970 0.3475 11.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2088 -149.4823 -144.8311 24.2270 10.4786 -4.3696

JOB |

Energies

Energy Value Units
SCF Done: -1306.26765307 Eh
Zero-point correction 0.225191 Eh
Thermal correction to Energy 0.243676 Eh
Thermal correction to Enthalpy 0.244620 Eh
Thermal correction to Gibbs Free Energy 0.177365 Eh
Sum of electronic and zero-point Energies -1306.042462 Eh
Sum of electronic and thermal Energies -1306.023977 Eh
Sum of electronic and thermal Enthalpies -1306.023033 Eh
Sum of electronic and thermal Free Energies -1306.090288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8244 11.0236 -2.4529 11.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1709 -147.1748 -145.8542 -20.8717 13.7537 4.8495

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