GENERAL INFO

Title: 000012522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -436.561480362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6977 2.5916 0.0578 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1132 -53.0264 -46.4562 13.4463 0.1229 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -436.561486468 Eh
Zero-point correction 0.114407 Eh
Thermal correction to Energy 0.122477 Eh
Thermal correction to Enthalpy 0.123422 Eh
Thermal correction to Gibbs Free Energy 0.079707 Eh
Sum of electronic and zero-point Energies -436.447080 Eh
Sum of electronic and thermal Energies -436.439009 Eh
Sum of electronic and thermal Enthalpies -436.438065 Eh
Sum of electronic and thermal Free Energies -436.481780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7856 2.5667 0.0365 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2251 -54.0144 -46.4569 12.8138 0.0177 0.0723

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