GENERAL INFO

Title: 000141814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -378.340359090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7593 2.1228 0.5161 7.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1303 -42.9910 -48.2894 5.6537 3.1927 0.3401

JOB |

Energies

Energy Value Units
SCF Done: -378.340359024 Eh
Zero-point correction 0.105093 Eh
Thermal correction to Energy 0.112540 Eh
Thermal correction to Enthalpy 0.113484 Eh
Thermal correction to Gibbs Free Energy 0.073209 Eh
Sum of electronic and zero-point Energies -378.235266 Eh
Sum of electronic and thermal Energies -378.227819 Eh
Sum of electronic and thermal Enthalpies -378.226875 Eh
Sum of electronic and thermal Free Energies -378.267150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6931 2.3478 0.3902 7.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7108 -43.5390 -48.1071 6.0883 3.1324 0.4814

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