GENERAL INFO

Title: 000145783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -452.390032611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4881 3.6186 -1.2845 4.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8299 -47.0410 -44.1743 0.1651 -0.0638 0.4107

JOB |

Energies

Energy Value Units
SCF Done: -452.390023439 Eh
Zero-point correction 0.097847 Eh
Thermal correction to Energy 0.107053 Eh
Thermal correction to Enthalpy 0.107997 Eh
Thermal correction to Gibbs Free Energy 0.063664 Eh
Sum of electronic and zero-point Energies -452.292177 Eh
Sum of electronic and thermal Energies -452.282970 Eh
Sum of electronic and thermal Enthalpies -452.282026 Eh
Sum of electronic and thermal Free Energies -452.326360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8295 3.2662 1.7154 4.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6923 -47.3542 -44.4416 -0.7730 -0.4315 -1.0119

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