GENERAL INFO

Title: 000022041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -547.384550025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1425 2.0000 0.1339 3.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5649 -53.4736 -52.2512 -2.1120 -1.8926 -0.1395

JOB |

Energies

Energy Value Units
SCF Done: -547.384543614 Eh
Zero-point correction 0.090506 Eh
Thermal correction to Energy 0.099596 Eh
Thermal correction to Enthalpy 0.100540 Eh
Thermal correction to Gibbs Free Energy 0.055442 Eh
Sum of electronic and zero-point Energies -547.294037 Eh
Sum of electronic and thermal Energies -547.284947 Eh
Sum of electronic and thermal Enthalpies -547.284003 Eh
Sum of electronic and thermal Free Energies -547.329101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3044 0.5585 -1.6313 3.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8991 -52.8204 -53.3885 -1.7861 0.5981 0.7448

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