GENERAL INFO

Title: 000066296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39542
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: -397.176920085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4282 -4.4341 -0.7350 6.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0065 -40.9716 -42.6716 1.7191 0.2341 0.3330

JOB |

Energies

Energy Value Units
SCF Done: -397.176917525 Eh
Zero-point correction 0.083821 Eh
Thermal correction to Energy 0.090728 Eh
Thermal correction to Enthalpy 0.091672 Eh
Thermal correction to Gibbs Free Energy 0.051641 Eh
Sum of electronic and zero-point Energies -397.093097 Eh
Sum of electronic and thermal Energies -397.086190 Eh
Sum of electronic and thermal Enthalpies -397.085246 Eh
Sum of electronic and thermal Free Energies -397.125277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5101 -4.4099 -0.1508 6.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2139 -41.2519 -42.7295 1.4805 0.0040 0.1005

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