GENERAL INFO

Title: 000006288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3765
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: -437.721450000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8572 -0.3362 -0.3472 1.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8344 -43.8000 -46.5541 -4.6967 5.2382 3.4107

JOB |

Energies

Energy Value Units
SCF Done: -437.721471345 Eh
Zero-point correction 0.136257 Eh
Thermal correction to Energy 0.145776 Eh
Thermal correction to Enthalpy 0.146720 Eh
Thermal correction to Gibbs Free Energy 0.102036 Eh
Sum of electronic and zero-point Energies -437.585215 Eh
Sum of electronic and thermal Energies -437.575695 Eh
Sum of electronic and thermal Enthalpies -437.574751 Eh
Sum of electronic and thermal Free Energies -437.619435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7979 -0.5393 0.3995 1.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6050 -42.4724 -47.6219 2.8743 6.0912 -2.7849

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