GENERAL INFO

Title: 000163674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 5 O 2
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: -886.851033280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7010 -6.1163 -1.8606 6.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5277 -124.0275 -107.5960 3.1830 7.5261 2.5029

JOB |

Energies

Energy Value Units
SCF Done: -886.851025978 Eh
Zero-point correction 0.218366 Eh
Thermal correction to Energy 0.236207 Eh
Thermal correction to Enthalpy 0.237151 Eh
Thermal correction to Gibbs Free Energy 0.170380 Eh
Sum of electronic and zero-point Energies -886.632660 Eh
Sum of electronic and thermal Energies -886.614819 Eh
Sum of electronic and thermal Enthalpies -886.613875 Eh
Sum of electronic and thermal Free Energies -886.680646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6055 -6.1791 1.6779 6.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9588 -124.4900 -108.2775 -2.0963 6.2591 -2.4937

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