GENERAL INFO

Title: 000073538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 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: -356.344663619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7023 -1.6345 -0.0004 4.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7956 -35.6225 -41.6526 -8.9174 -0.0026 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -356.344678578 Eh
Zero-point correction 0.089452 Eh
Thermal correction to Energy 0.095906 Eh
Thermal correction to Enthalpy 0.096850 Eh
Thermal correction to Gibbs Free Energy 0.059464 Eh
Sum of electronic and zero-point Energies -356.255226 Eh
Sum of electronic and thermal Energies -356.248773 Eh
Sum of electronic and thermal Enthalpies -356.247829 Eh
Sum of electronic and thermal Free Energies -356.285215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7889 -1.3601 0.0004 4.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1837 -36.7568 -41.6526 9.0641 -0.0020 -0.0012

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