GENERAL INFO

Title: 000000779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1351
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: -437.712982347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0615 -0.6757 1.7335 1.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2370 -46.3076 -49.4144 -6.6540 -0.5442 -0.2735

JOB |

Energies

Energy Value Units
SCF Done: -437.712972131 Eh
Zero-point correction 0.136624 Eh
Thermal correction to Energy 0.146360 Eh
Thermal correction to Enthalpy 0.147305 Eh
Thermal correction to Gibbs Free Energy 0.101064 Eh
Sum of electronic and zero-point Energies -437.576348 Eh
Sum of electronic and thermal Energies -437.566612 Eh
Sum of electronic and thermal Enthalpies -437.565668 Eh
Sum of electronic and thermal Free Energies -437.611908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1033 0.5445 1.7769 1.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5951 -46.9933 -49.2931 -6.5129 0.1845 0.4951

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