GENERAL INFO

Title: 000186114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -320.922980540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6635 2.8206 -0.0004 5.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2327 -28.5013 -35.5975 1.3477 -0.0012 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -320.922975521 Eh
Zero-point correction 0.061137 Eh
Thermal correction to Energy 0.065773 Eh
Thermal correction to Enthalpy 0.066717 Eh
Thermal correction to Gibbs Free Energy 0.033308 Eh
Sum of electronic and zero-point Energies -320.861838 Eh
Sum of electronic and thermal Energies -320.857202 Eh
Sum of electronic and thermal Enthalpies -320.856258 Eh
Sum of electronic and thermal Free Energies -320.889668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5369 3.0200 -0.0004 5.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0569 -28.7924 -35.5975 1.8252 -0.0011 0.0009

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