GENERAL INFO

Title: 000195988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -850.358935356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6564 -1.4147 -5.8836 12.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
41.3302 -99.1367 -97.3980 -8.9234 -1.8808 6.9538

JOB |

Energies

Energy Value Units
SCF Done: -850.358915747 Eh
Zero-point correction 0.246511 Eh
Thermal correction to Energy 0.265076 Eh
Thermal correction to Enthalpy 0.266020 Eh
Thermal correction to Gibbs Free Energy 0.196256 Eh
Sum of electronic and zero-point Energies -850.112405 Eh
Sum of electronic and thermal Energies -850.093840 Eh
Sum of electronic and thermal Enthalpies -850.092896 Eh
Sum of electronic and thermal Free Energies -850.162659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9224 -7.2970 0.1299 12.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
40.9121 -91.8546 -103.9418 -8.9238 -3.2115 4.2581

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