GENERAL INFO

Title: 000117661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93335
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: -886.868273305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4922 0.4618 -1.1250 13.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8593 -111.5450 -95.9552 -2.3185 4.6570 -8.6352

JOB |

Energies

Energy Value Units
SCF Done: -886.868266680 Eh
Zero-point correction 0.221710 Eh
Thermal correction to Energy 0.238190 Eh
Thermal correction to Enthalpy 0.239134 Eh
Thermal correction to Gibbs Free Energy 0.175309 Eh
Sum of electronic and zero-point Energies -886.646557 Eh
Sum of electronic and thermal Energies -886.630077 Eh
Sum of electronic and thermal Enthalpies -886.629133 Eh
Sum of electronic and thermal Free Energies -886.692957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5008 1.1111 0.0222 13.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5886 -92.1884 -115.3667 -5.4787 0.4447 0.5860

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