GENERAL INFO

Title: 000011957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 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: -455.614362444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8926 2.7411 -0.3069 3.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7221 -51.7457 -61.4163 7.5000 -0.7430 0.4592

JOB |

Energies

Energy Value Units
SCF Done: -455.614358833 Eh
Zero-point correction 0.139059 Eh
Thermal correction to Energy 0.147985 Eh
Thermal correction to Enthalpy 0.148929 Eh
Thermal correction to Gibbs Free Energy 0.104244 Eh
Sum of electronic and zero-point Energies -455.475300 Eh
Sum of electronic and thermal Energies -455.466374 Eh
Sum of electronic and thermal Enthalpies -455.465430 Eh
Sum of electronic and thermal Free Energies -455.510115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8407 2.8115 0.0395 3.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9855 -52.2961 -61.3170 7.6680 0.1072 -0.0873

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