GENERAL INFO

Title: 000106688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -511.697446467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8662 1.4574 3.0097 4.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7955 -54.9587 -53.3379 -3.8939 0.6744 0.5517

JOB |

Energies

Energy Value Units
SCF Done: -511.697412987 Eh
Zero-point correction 0.118584 Eh
Thermal correction to Energy 0.128224 Eh
Thermal correction to Enthalpy 0.129168 Eh
Thermal correction to Gibbs Free Energy 0.083426 Eh
Sum of electronic and zero-point Energies -511.578829 Eh
Sum of electronic and thermal Energies -511.569189 Eh
Sum of electronic and thermal Enthalpies -511.568245 Eh
Sum of electronic and thermal Free Energies -511.613987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0530 -0.4855 3.1372 4.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8572 -55.0422 -53.7126 -4.0828 1.5970 -0.1962

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