GENERAL INFO

Title: 000197920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 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: -606.170633570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2215 0.5952 5.0380 5.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7543 -67.9480 -52.7771 2.9276 -3.2823 -4.3557

JOB |

Energies

Energy Value Units
SCF Done: -606.170637662 Eh
Zero-point correction 0.161063 Eh
Thermal correction to Energy 0.174027 Eh
Thermal correction to Enthalpy 0.174971 Eh
Thermal correction to Gibbs Free Energy 0.120678 Eh
Sum of electronic and zero-point Energies -606.009575 Eh
Sum of electronic and thermal Energies -605.996611 Eh
Sum of electronic and thermal Enthalpies -605.995667 Eh
Sum of electronic and thermal Free Energies -606.049959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1735 -5.1899 0.5123 5.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1669 -54.1982 -68.8314 6.5384 2.9794 -0.0966

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