GENERAL INFO

Title: 000138540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -399.472237714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8868 2.2118 0.4756 2.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9582 -43.8802 -44.8686 -5.6658 -1.1298 0.6337

JOB |

Energies

Energy Value Units
SCF Done: -399.472208395 Eh
Zero-point correction 0.117489 Eh
Thermal correction to Energy 0.124934 Eh
Thermal correction to Enthalpy 0.125879 Eh
Thermal correction to Gibbs Free Energy 0.085223 Eh
Sum of electronic and zero-point Energies -399.354720 Eh
Sum of electronic and thermal Energies -399.347274 Eh
Sum of electronic and thermal Enthalpies -399.346330 Eh
Sum of electronic and thermal Free Energies -399.386985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1532 -2.0884 0.4614 2.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0909 -45.8789 -44.8928 -7.9877 -0.5522 -1.1951

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