GENERAL INFO

Title: 000101173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80953
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: -453.701861250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6232 -0.4247 2.5725 4.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7598 -50.8139 -44.7937 0.3555 6.1854 -0.8327

JOB |

Energies

Energy Value Units
SCF Done: -453.701836347 Eh
Zero-point correction 0.124848 Eh
Thermal correction to Energy 0.134080 Eh
Thermal correction to Enthalpy 0.135024 Eh
Thermal correction to Gibbs Free Energy 0.091155 Eh
Sum of electronic and zero-point Energies -453.576989 Eh
Sum of electronic and thermal Energies -453.567756 Eh
Sum of electronic and thermal Enthalpies -453.566812 Eh
Sum of electronic and thermal Free Energies -453.610681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7287 -0.9542 2.2614 4.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1498 -50.1799 -46.8505 -1.1459 5.4018 -1.8476

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