GENERAL INFO

Title: 000103404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -456.834950260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5833 -0.9336 -1.3753 2.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4818 -62.0290 -63.7562 -1.1381 -0.2910 -2.5348

JOB |

Energies

Energy Value Units
SCF Done: -456.834917403 Eh
Zero-point correction 0.161482 Eh
Thermal correction to Energy 0.171386 Eh
Thermal correction to Enthalpy 0.172330 Eh
Thermal correction to Gibbs Free Energy 0.124801 Eh
Sum of electronic and zero-point Energies -456.673436 Eh
Sum of electronic and thermal Energies -456.663531 Eh
Sum of electronic and thermal Enthalpies -456.662587 Eh
Sum of electronic and thermal Free Energies -456.710116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4994 -1.7383 0.0155 2.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9952 -65.6261 -60.2529 -0.2510 -0.0892 -0.0213

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