GENERAL INFO

Title: 000086257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 4
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: -512.738182221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9642 0.2256 -1.0069 2.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0479 -55.2059 -51.9948 6.2236 1.1243 -0.6303

JOB |

Energies

Energy Value Units
SCF Done: -512.738172438 Eh
Zero-point correction 0.138847 Eh
Thermal correction to Energy 0.149364 Eh
Thermal correction to Enthalpy 0.150308 Eh
Thermal correction to Gibbs Free Energy 0.102157 Eh
Sum of electronic and zero-point Energies -512.599326 Eh
Sum of electronic and thermal Energies -512.588809 Eh
Sum of electronic and thermal Enthalpies -512.587864 Eh
Sum of electronic and thermal Free Energies -512.636016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9570 0.0575 1.0440 2.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3035 -53.1473 -52.1023 -4.4232 -1.2472 -0.4758

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