GENERAL INFO

Title: 000069280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -548.618429144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5689 2.8336 -1.8738 3.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3269 -45.2048 -54.0007 -3.9267 3.7184 -2.0143

JOB |

Energies

Energy Value Units
SCF Done: -548.618426651 Eh
Zero-point correction 0.115015 Eh
Thermal correction to Energy 0.125297 Eh
Thermal correction to Enthalpy 0.126241 Eh
Thermal correction to Gibbs Free Energy 0.078503 Eh
Sum of electronic and zero-point Energies -548.503412 Eh
Sum of electronic and thermal Energies -548.493130 Eh
Sum of electronic and thermal Enthalpies -548.492185 Eh
Sum of electronic and thermal Free Energies -548.539923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3976 -2.5361 -1.8654 3.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6523 -48.3435 -54.4357 -7.9070 -4.5975 0.7340

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