GENERAL INFO

Title: 000079088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51652
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: -322.144354222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4465 -0.2782 -1.1036 1.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7487 -35.8244 -38.2526 -1.8202 -10.0432 -2.4571

JOB |

Energies

Energy Value Units
SCF Done: -322.144354478 Eh
Zero-point correction 0.081724 Eh
Thermal correction to Energy 0.088360 Eh
Thermal correction to Enthalpy 0.089304 Eh
Thermal correction to Gibbs Free Energy 0.050959 Eh
Sum of electronic and zero-point Energies -322.062630 Eh
Sum of electronic and thermal Energies -322.055995 Eh
Sum of electronic and thermal Enthalpies -322.055051 Eh
Sum of electronic and thermal Free Energies -322.093395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5961 1.0665 0.0431 1.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0652 -41.6943 -34.8460 -8.7680 0.0201 -0.0102

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