GENERAL INFO

Title: 000008897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8424
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: -511.676888357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 2.7352 -0.6033 2.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3559 -59.9313 -52.5657 0.0284 0.0230 -1.2001

JOB |

Energies

Energy Value Units
SCF Done: -511.676890227 Eh
Zero-point correction 0.117591 Eh
Thermal correction to Energy 0.127428 Eh
Thermal correction to Enthalpy 0.128373 Eh
Thermal correction to Gibbs Free Energy 0.080934 Eh
Sum of electronic and zero-point Energies -511.559299 Eh
Sum of electronic and thermal Energies -511.549462 Eh
Sum of electronic and thermal Enthalpies -511.548518 Eh
Sum of electronic and thermal Free Energies -511.595956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.6272 0.9708 2.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3554 -60.2508 -52.4886 0.0002 0.0003 0.0133

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