GENERAL INFO

Title: 000093349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 5 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: -617.008270488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9965 3.2769 0.5880 5.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2566 -62.8802 -66.5944 6.3449 1.6592 0.7135

JOB |

Energies

Energy Value Units
SCF Done: -617.008253337 Eh
Zero-point correction 0.123871 Eh
Thermal correction to Energy 0.135275 Eh
Thermal correction to Enthalpy 0.136219 Eh
Thermal correction to Gibbs Free Energy 0.085596 Eh
Sum of electronic and zero-point Energies -616.884383 Eh
Sum of electronic and thermal Energies -616.872979 Eh
Sum of electronic and thermal Enthalpies -616.872035 Eh
Sum of electronic and thermal Free Energies -616.922657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4421 -3.8995 0.0083 5.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9174 -61.1689 -66.6918 -5.6274 -0.0146 -0.0183

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