GENERAL INFO

Title: 000174632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 2 O 1
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -302.806588745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4408 -1.8888 0.6901 6.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9283 -42.5468 -42.8932 5.2963 -0.2690 -1.3050

JOB |

Energies

Energy Value Units
SCF Done: -302.806604234 Eh
Zero-point correction 0.101252 Eh
Thermal correction to Energy 0.108305 Eh
Thermal correction to Enthalpy 0.109249 Eh
Thermal correction to Gibbs Free Energy 0.069815 Eh
Sum of electronic and zero-point Energies -302.705352 Eh
Sum of electronic and thermal Energies -302.698299 Eh
Sum of electronic and thermal Enthalpies -302.697355 Eh
Sum of electronic and thermal Free Energies -302.736789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4096 -0.4801 1.0073 7.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3341 -41.8287 -42.4158 2.6046 -1.2135 -1.5108

Report data Creative Commons License
This HTML file Creative Commons License