GENERAL INFO

Title: 000085125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54469
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: -437.705903323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6248 -2.2297 -0.2881 2.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7082 -50.7928 -49.1859 -6.5246 -1.7211 -0.9480

JOB |

Energies

Energy Value Units
SCF Done: -437.705923845 Eh
Zero-point correction 0.136148 Eh
Thermal correction to Energy 0.145457 Eh
Thermal correction to Enthalpy 0.146401 Eh
Thermal correction to Gibbs Free Energy 0.101773 Eh
Sum of electronic and zero-point Energies -437.569776 Eh
Sum of electronic and thermal Energies -437.560467 Eh
Sum of electronic and thermal Enthalpies -437.559523 Eh
Sum of electronic and thermal Free Energies -437.604151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1811 2.5095 0.0335 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1689 -52.9389 -48.9248 -4.6575 0.0768 1.2534

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