GENERAL INFO

Title: 000012967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -432.659932414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9513 -0.4473 0.4406 1.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3754 -47.2304 -46.2775 -13.2161 2.7158 -0.9622

JOB |

Energies

Energy Value Units
SCF Done: -432.659935516 Eh
Zero-point correction 0.114340 Eh
Thermal correction to Energy 0.123019 Eh
Thermal correction to Enthalpy 0.123964 Eh
Thermal correction to Gibbs Free Energy 0.080539 Eh
Sum of electronic and zero-point Energies -432.545596 Eh
Sum of electronic and thermal Energies -432.536916 Eh
Sum of electronic and thermal Enthalpies -432.535972 Eh
Sum of electronic and thermal Free Energies -432.579396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0299 0.2025 0.4448 1.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9658 -53.6322 -46.2686 -12.1811 -2.8107 0.3742

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