GENERAL INFO

Title: 000094284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61856
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: -399.406085050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 -1.2897 0.8790 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1646 -48.3224 -49.1001 2.8689 2.6100 -1.4768

JOB |

Energies

Energy Value Units
SCF Done: -399.406083825 Eh
Zero-point correction 0.116208 Eh
Thermal correction to Energy 0.123740 Eh
Thermal correction to Enthalpy 0.124685 Eh
Thermal correction to Gibbs Free Energy 0.083658 Eh
Sum of electronic and zero-point Energies -399.289876 Eh
Sum of electronic and thermal Energies -399.282343 Eh
Sum of electronic and thermal Enthalpies -399.281399 Eh
Sum of electronic and thermal Free Energies -399.322425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 1.3400 -0.7999 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1177 -48.1628 -49.2108 -2.4843 -2.8789 -1.4852

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