GENERAL INFO

Title: 000126706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65284
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: -320.929136210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0331 0.0002 0.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3047 -27.0186 -32.5316 -0.0002 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -320.929136210 Eh
Zero-point correction 0.060203 Eh
Thermal correction to Energy 0.065216 Eh
Thermal correction to Enthalpy 0.066160 Eh
Thermal correction to Gibbs Free Energy 0.031812 Eh
Sum of electronic and zero-point Energies -320.868933 Eh
Sum of electronic and thermal Energies -320.863920 Eh
Sum of electronic and thermal Enthalpies -320.862976 Eh
Sum of electronic and thermal Free Energies -320.897324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0331 0.0002 0.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3047 -27.0182 -32.5316 0.0000 -0.0003 -0.0003

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