GENERAL INFO

Title: 000069800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 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: -511.161094383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6995 0.2818 -0.8224 1.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9307 -71.1463 -58.2046 8.0791 5.9242 -0.4392

JOB |

Energies

Energy Value Units
SCF Done: -511.161111517 Eh
Zero-point correction 0.169787 Eh
Thermal correction to Energy 0.181058 Eh
Thermal correction to Enthalpy 0.182003 Eh
Thermal correction to Gibbs Free Energy 0.132733 Eh
Sum of electronic and zero-point Energies -510.991324 Eh
Sum of electronic and thermal Energies -510.980053 Eh
Sum of electronic and thermal Enthalpies -510.979109 Eh
Sum of electronic and thermal Free Energies -511.028378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6218 -0.4046 -0.8336 1.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9378 -73.3737 -58.0200 4.2161 -5.9182 1.4300

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