GENERAL INFO

Title: 000047792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 3
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: -530.997281684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1469 4.9233 2.2767 5.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6253 -65.4176 -56.3291 5.6263 0.0978 -3.7587

JOB |

Energies

Energy Value Units
SCF Done: -530.997311043 Eh
Zero-point correction 0.154775 Eh
Thermal correction to Energy 0.167023 Eh
Thermal correction to Enthalpy 0.167967 Eh
Thermal correction to Gibbs Free Energy 0.113409 Eh
Sum of electronic and zero-point Energies -530.842536 Eh
Sum of electronic and thermal Energies -530.830288 Eh
Sum of electronic and thermal Enthalpies -530.829344 Eh
Sum of electronic and thermal Free Energies -530.883902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7235 -5.4280 1.2646 5.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5512 -67.7173 -54.8242 5.1640 1.0795 1.7988

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