GENERAL INFO

Title: 000191802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 O 3
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: -397.271299769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5316 3.1648 0.0519 3.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0288 -39.9265 -39.7017 -1.5078 0.1348 0.1149

JOB |

Energies

Energy Value Units
SCF Done: -397.271290140 Eh
Zero-point correction 0.086461 Eh
Thermal correction to Energy 0.093702 Eh
Thermal correction to Enthalpy 0.094646 Eh
Thermal correction to Gibbs Free Energy 0.055050 Eh
Sum of electronic and zero-point Energies -397.184829 Eh
Sum of electronic and thermal Energies -397.177588 Eh
Sum of electronic and thermal Enthalpies -397.176644 Eh
Sum of electronic and thermal Free Energies -397.216240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4018 3.1844 -0.0003 3.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1250 -40.1780 -39.6941 1.5285 0.0005 0.0038

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