GENERAL INFO

Title: 000027492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18470
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: -322.122652995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0303 -2.2597 -1.1695 2.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0417 -35.6768 -37.7439 6.4474 2.4963 0.6729

JOB |

Energies

Energy Value Units
SCF Done: -322.122651041 Eh
Zero-point correction 0.081824 Eh
Thermal correction to Energy 0.088292 Eh
Thermal correction to Enthalpy 0.089236 Eh
Thermal correction to Gibbs Free Energy 0.051666 Eh
Sum of electronic and zero-point Energies -322.040827 Eh
Sum of electronic and thermal Energies -322.034359 Eh
Sum of electronic and thermal Enthalpies -322.033415 Eh
Sum of electronic and thermal Free Energies -322.070985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9589 -2.5722 0.0018 2.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5198 -35.1129 -37.8977 6.9874 -0.0214 0.0257

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