GENERAL INFO

Title: 000010929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -323.241163874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9477 0.8053 0.8309 3.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1646 -34.8126 -36.9389 1.1787 0.1713 -0.2865

JOB |

Energies

Energy Value Units
SCF Done: -323.241165636 Eh
Zero-point correction 0.101380 Eh
Thermal correction to Energy 0.108947 Eh
Thermal correction to Enthalpy 0.109891 Eh
Thermal correction to Gibbs Free Energy 0.069379 Eh
Sum of electronic and zero-point Energies -323.139786 Eh
Sum of electronic and thermal Energies -323.132218 Eh
Sum of electronic and thermal Enthalpies -323.131274 Eh
Sum of electronic and thermal Free Energies -323.171786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9663 0.0074 -1.1077 3.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8332 -34.4332 -37.0532 -0.0067 0.5060 0.0162

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