GENERAL INFO

Title: 000069365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42319
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: -323.327819800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1132 5.5695 0.9105 5.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1993 -37.0532 -35.4499 2.0482 -1.7306 0.9385

JOB |

Energies

Energy Value Units
SCF Done: -323.327822718 Eh
Zero-point correction 0.104389 Eh
Thermal correction to Energy 0.111807 Eh
Thermal correction to Enthalpy 0.112751 Eh
Thermal correction to Gibbs Free Energy 0.072238 Eh
Sum of electronic and zero-point Energies -323.223434 Eh
Sum of electronic and thermal Energies -323.216016 Eh
Sum of electronic and thermal Enthalpies -323.215072 Eh
Sum of electronic and thermal Free Energies -323.255585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1024 -5.5043 -1.2464 5.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6350 -36.6530 -36.1671 1.3277 2.5283 -1.6217

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