GENERAL INFO

Title: 000086370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 O 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: -735.643057325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8699 -0.1662 -0.4042 1.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5802 -94.8961 -94.2768 12.3202 13.4304 0.6014

JOB |

Energies

Energy Value Units
SCF Done: -735.643057598 Eh
Zero-point correction 0.205685 Eh
Thermal correction to Energy 0.219864 Eh
Thermal correction to Enthalpy 0.220808 Eh
Thermal correction to Gibbs Free Energy 0.163132 Eh
Sum of electronic and zero-point Energies -735.437372 Eh
Sum of electronic and thermal Energies -735.423194 Eh
Sum of electronic and thermal Enthalpies -735.422250 Eh
Sum of electronic and thermal Free Energies -735.479926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8739 -0.3477 0.2347 1.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2618 -94.8945 -94.9191 -17.7623 2.7051 -0.8241

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