GENERAL INFO

Title: 000053151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -453.590632683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3856 2.2671 1.3550 2.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7052 -53.9096 -48.4924 -8.7758 -1.2118 -4.3334

JOB |

Energies

Energy Value Units
SCF Done: -453.590634911 Eh
Zero-point correction 0.121383 Eh
Thermal correction to Energy 0.131299 Eh
Thermal correction to Enthalpy 0.132243 Eh
Thermal correction to Gibbs Free Energy 0.085310 Eh
Sum of electronic and zero-point Energies -453.469251 Eh
Sum of electronic and thermal Energies -453.459336 Eh
Sum of electronic and thermal Enthalpies -453.458392 Eh
Sum of electronic and thermal Free Energies -453.505325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4343 -2.5544 -0.6401 2.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1306 -57.0612 -46.7699 8.0452 -0.5208 0.0787

Report data Creative Commons License
This HTML file Creative Commons License