GENERAL INFO

Title: 000177783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 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: -397.122234652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5404 -1.0671 -0.2918 3.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2152 -44.2519 -37.9170 0.7171 0.7568 -1.7907

JOB |

Energies

Energy Value Units
SCF Done: -397.122230745 Eh
Zero-point correction 0.083835 Eh
Thermal correction to Energy 0.091318 Eh
Thermal correction to Enthalpy 0.092262 Eh
Thermal correction to Gibbs Free Energy 0.051082 Eh
Sum of electronic and zero-point Energies -397.038396 Eh
Sum of electronic and thermal Energies -397.030913 Eh
Sum of electronic and thermal Enthalpies -397.029968 Eh
Sum of electronic and thermal Free Energies -397.071149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5245 1.1080 0.3301 3.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0737 -44.4080 -37.8369 -0.7095 -0.8022 -1.5998

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