GENERAL INFO

Title: 000170607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -436.555473722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8991 -0.5719 -2.6681 3.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9308 -45.8208 -55.0121 0.2810 -5.0321 -1.5447

JOB |

Energies

Energy Value Units
SCF Done: -436.555475386 Eh
Zero-point correction 0.114545 Eh
Thermal correction to Energy 0.123394 Eh
Thermal correction to Enthalpy 0.124338 Eh
Thermal correction to Gibbs Free Energy 0.079226 Eh
Sum of electronic and zero-point Energies -436.440931 Eh
Sum of electronic and thermal Energies -436.432081 Eh
Sum of electronic and thermal Enthalpies -436.431137 Eh
Sum of electronic and thermal Free Energies -436.476249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2187 -2.4494 0.3604 3.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5693 -53.7735 -46.0103 -6.3053 0.8064 1.7106

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