GENERAL INFO

Title: 000019808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15286
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: -437.651361883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3665 1.7655 -0.0049 1.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5036 -56.2306 -44.7656 1.3414 0.0404 0.0985

JOB |

Energies

Energy Value Units
SCF Done: -437.651362493 Eh
Zero-point correction 0.134718 Eh
Thermal correction to Energy 0.144133 Eh
Thermal correction to Enthalpy 0.145077 Eh
Thermal correction to Gibbs Free Energy 0.099078 Eh
Sum of electronic and zero-point Energies -437.516645 Eh
Sum of electronic and thermal Energies -437.507229 Eh
Sum of electronic and thermal Enthalpies -437.506285 Eh
Sum of electronic and thermal Free Energies -437.552284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3713 -1.7645 0.0015 1.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5113 -56.2802 -44.7652 -1.4202 -0.0441 0.0733

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