GENERAL INFO

Title: 000276042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O2
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: -739.490688154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3539 -4.5953 -0.0001 7.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0968 -87.5153 -94.9819 2.3669 0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -739.490688260 Eh
Zero-point correction 0.203478 Eh
Thermal correction to Energy 0.218995 Eh
Thermal correction to Enthalpy 0.219939 Eh
Thermal correction to Gibbs Free Energy 0.158712 Eh
Sum of electronic and zero-point Energies -739.287211 Eh
Sum of electronic and thermal Energies -739.271694 Eh
Sum of electronic and thermal Enthalpies -739.270749 Eh
Sum of electronic and thermal Free Energies -739.331976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3512 4.5990 0.0001 7.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2500 -87.6216 -94.9819 3.9555 -0.0009 -0.0005

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