GENERAL INFO

Title: 000012577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 N 1 O 5
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: -622.369322570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1560 -4.6947 0.0001 6.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5047 -65.4418 -60.4643 0.5513 0.0081 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -622.369322124 Eh
Zero-point correction 0.082712 Eh
Thermal correction to Energy 0.092030 Eh
Thermal correction to Enthalpy 0.092974 Eh
Thermal correction to Gibbs Free Energy 0.046915 Eh
Sum of electronic and zero-point Energies -622.286610 Eh
Sum of electronic and thermal Energies -622.277292 Eh
Sum of electronic and thermal Enthalpies -622.276348 Eh
Sum of electronic and thermal Free Energies -622.322407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1309 4.7168 -0.0001 6.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7052 -65.2768 -60.4643 -0.5201 -0.0082 -0.0004

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