GENERAL INFO

Title: 000038239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25032
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: -399.424631756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6262 -1.8640 2.0314 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6175 -50.2239 -46.8045 -13.6012 2.0204 -2.0124

JOB |

Energies

Energy Value Units
SCF Done: -399.424623543 Eh
Zero-point correction 0.114757 Eh
Thermal correction to Energy 0.123480 Eh
Thermal correction to Enthalpy 0.124425 Eh
Thermal correction to Gibbs Free Energy 0.079352 Eh
Sum of electronic and zero-point Energies -399.309866 Eh
Sum of electronic and thermal Energies -399.301143 Eh
Sum of electronic and thermal Enthalpies -399.300199 Eh
Sum of electronic and thermal Free Energies -399.345272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5204 1.8706 2.1060 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7435 -51.6168 -46.8415 -13.9120 -2.8724 1.5350

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