GENERAL INFO

Title: 000077460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 2
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: -455.955218809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1197 -0.2540 0.6334 0.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7646 -60.0816 -52.4990 13.8481 5.0926 -4.3606

JOB |

Energies

Energy Value Units
SCF Done: -455.955226166 Eh
Zero-point correction 0.154842 Eh
Thermal correction to Energy 0.164784 Eh
Thermal correction to Enthalpy 0.165728 Eh
Thermal correction to Gibbs Free Energy 0.117815 Eh
Sum of electronic and zero-point Energies -455.800384 Eh
Sum of electronic and thermal Energies -455.790443 Eh
Sum of electronic and thermal Enthalpies -455.789498 Eh
Sum of electronic and thermal Free Energies -455.837411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1532 0.0040 0.6759 0.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5443 -58.1955 -50.9123 15.6485 -0.9717 0.5411

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