GENERAL INFO

Title: 000227128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O
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: -455.693784517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2908 -3.6250 -1.3168 5.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7957 -57.3045 -58.2466 11.0883 -3.1379 1.7272

JOB |

Energies

Energy Value Units
SCF Done: -455.693782973 Eh
Zero-point correction 0.141331 Eh
Thermal correction to Energy 0.150252 Eh
Thermal correction to Enthalpy 0.151196 Eh
Thermal correction to Gibbs Free Energy 0.105724 Eh
Sum of electronic and zero-point Energies -455.552452 Eh
Sum of electronic and thermal Energies -455.543531 Eh
Sum of electronic and thermal Enthalpies -455.542587 Eh
Sum of electronic and thermal Free Energies -455.588059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7138 -4.2824 0.0088 5.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2208 -53.0650 -57.6438 -8.0761 -5.6648 1.3392

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