GENERAL INFO

Title: 000012307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -398.350625397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8532 0.6357 -0.0058 3.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0763 -45.1918 -39.6999 0.4941 -0.0118 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -398.350625573 Eh
Zero-point correction 0.107397 Eh
Thermal correction to Energy 0.115405 Eh
Thermal correction to Enthalpy 0.116350 Eh
Thermal correction to Gibbs Free Energy 0.074320 Eh
Sum of electronic and zero-point Energies -398.243229 Eh
Sum of electronic and thermal Energies -398.235220 Eh
Sum of electronic and thermal Enthalpies -398.234276 Eh
Sum of electronic and thermal Free Energies -398.276305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8550 0.6247 -0.0002 3.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7056 -45.2008 -39.6998 -0.5845 -0.0003 0.0010

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