GENERAL INFO

Title: 000027136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -532.229353497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3334 -0.0522 1.2720 1.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2377 -55.8566 -66.2903 0.3542 1.7904 1.6700

JOB |

Energies

Energy Value Units
SCF Done: -532.229356259 Eh
Zero-point correction 0.180993 Eh
Thermal correction to Energy 0.193637 Eh
Thermal correction to Enthalpy 0.194581 Eh
Thermal correction to Gibbs Free Energy 0.140293 Eh
Sum of electronic and zero-point Energies -532.048363 Eh
Sum of electronic and thermal Energies -532.035720 Eh
Sum of electronic and thermal Enthalpies -532.034775 Eh
Sum of electronic and thermal Free Energies -532.089063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3170 -0.0072 -1.2772 1.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3710 -55.7456 -66.3478 -0.5970 1.9046 -1.3794

Report data Creative Commons License
This HTML file Creative Commons License