GENERAL INFO

Title: 000245618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N3O2
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: -510.005896706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8378 4.0403 0.1359 4.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8607 -51.3222 -58.6589 -11.9178 1.5848 -6.7060

JOB |

Energies

Energy Value Units
SCF Done: -510.005893201 Eh
Zero-point correction 0.149953 Eh
Thermal correction to Energy 0.160128 Eh
Thermal correction to Enthalpy 0.161072 Eh
Thermal correction to Gibbs Free Energy 0.113771 Eh
Sum of electronic and zero-point Energies -509.855940 Eh
Sum of electronic and thermal Energies -509.845765 Eh
Sum of electronic and thermal Enthalpies -509.844821 Eh
Sum of electronic and thermal Free Energies -509.892123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5312 4.1598 -0.2692 4.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0925 -52.8182 -59.2495 13.1010 1.6346 5.8330

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