GENERAL INFO

Title: 000110056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 4 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: -411.590654044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0428 -0.1437 0.3427 6.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9304 -38.3890 -45.8345 4.1838 -3.2309 -0.1834

JOB |

Energies

Energy Value Units
SCF Done: -411.590651005 Eh
Zero-point correction 0.104175 Eh
Thermal correction to Energy 0.112617 Eh
Thermal correction to Enthalpy 0.113561 Eh
Thermal correction to Gibbs Free Energy 0.071172 Eh
Sum of electronic and zero-point Energies -411.486476 Eh
Sum of electronic and thermal Energies -411.478034 Eh
Sum of electronic and thermal Enthalpies -411.477090 Eh
Sum of electronic and thermal Free Energies -411.519479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0457 0.1326 -0.2968 6.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8560 -38.0194 -45.3007 3.5578 -1.8642 -0.5804

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