GENERAL INFO

Title: 000090624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 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: -437.722672692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3828 -0.0865 3.3551 3.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2996 -41.2547 -50.1792 3.2543 -3.1661 -4.8880

JOB |

Energies

Energy Value Units
SCF Done: -437.722675403 Eh
Zero-point correction 0.136675 Eh
Thermal correction to Energy 0.145852 Eh
Thermal correction to Enthalpy 0.146796 Eh
Thermal correction to Gibbs Free Energy 0.102369 Eh
Sum of electronic and zero-point Energies -437.586001 Eh
Sum of electronic and thermal Energies -437.576824 Eh
Sum of electronic and thermal Enthalpies -437.575880 Eh
Sum of electronic and thermal Free Energies -437.620307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3329 0.1437 -3.3733 3.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2980 -41.2377 -49.7780 -2.5116 -2.4920 5.3413

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