GENERAL INFO

Title: 000095692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60731
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: -455.699366069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0544 0.3273 -2.3079 2.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0946 -56.1303 -58.4431 12.7674 8.2833 2.5095

JOB |

Energies

Energy Value Units
SCF Done: -455.699369146 Eh
Zero-point correction 0.140636 Eh
Thermal correction to Energy 0.149790 Eh
Thermal correction to Enthalpy 0.150735 Eh
Thermal correction to Gibbs Free Energy 0.106240 Eh
Sum of electronic and zero-point Energies -455.558733 Eh
Sum of electronic and thermal Energies -455.549579 Eh
Sum of electronic and thermal Enthalpies -455.548634 Eh
Sum of electronic and thermal Free Energies -455.593130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0552 -0.2567 2.3170 2.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8787 -55.8032 -60.6554 -14.5129 4.5038 -1.1118

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