GENERAL INFO

Title: 000002149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395
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: -437.717855643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3340 0.3019 -1.2725 1.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9661 -50.4473 -46.8509 3.1701 0.2073 -2.6934

JOB |

Energies

Energy Value Units
SCF Done: -437.717864371 Eh
Zero-point correction 0.137284 Eh
Thermal correction to Energy 0.146602 Eh
Thermal correction to Enthalpy 0.147546 Eh
Thermal correction to Gibbs Free Energy 0.102853 Eh
Sum of electronic and zero-point Energies -437.580580 Eh
Sum of electronic and thermal Energies -437.571262 Eh
Sum of electronic and thermal Enthalpies -437.570318 Eh
Sum of electronic and thermal Free Energies -437.615012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3665 0.6868 1.1028 1.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6344 -48.5018 -49.0789 -2.6755 1.0006 3.3444

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