GENERAL INFO

Title: 000192737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 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: -322.075553166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9808 1.0101 0.0851 3.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6777 -28.5682 -34.4871 -3.5186 -0.3589 0.0996

JOB |

Energies

Energy Value Units
SCF Done: -322.075563466 Eh
Zero-point correction 0.083147 Eh
Thermal correction to Energy 0.088639 Eh
Thermal correction to Enthalpy 0.089583 Eh
Thermal correction to Gibbs Free Energy 0.054297 Eh
Sum of electronic and zero-point Energies -321.992417 Eh
Sum of electronic and thermal Energies -321.986924 Eh
Sum of electronic and thermal Enthalpies -321.985980 Eh
Sum of electronic and thermal Free Energies -322.021266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0440 0.8046 -0.0030 3.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2731 -29.1266 -34.5327 -4.5168 -0.9452 0.1334

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