GENERAL INFO

Title: 000107186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -531.052955716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 3.3665 -0.0022 3.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8557 -74.6084 -57.1484 -0.0741 -8.8741 0.0304

JOB |

Energies

Energy Value Units
SCF Done: -531.052950123 Eh
Zero-point correction 0.159544 Eh
Thermal correction to Energy 0.170295 Eh
Thermal correction to Enthalpy 0.171239 Eh
Thermal correction to Gibbs Free Energy 0.123015 Eh
Sum of electronic and zero-point Energies -530.893406 Eh
Sum of electronic and thermal Energies -530.882655 Eh
Sum of electronic and thermal Enthalpies -530.881711 Eh
Sum of electronic and thermal Free Energies -530.929935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.3665 -0.0005 3.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4662 -74.8222 -57.5374 -0.0040 8.5688 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License