GENERAL INFO

Title: 000138603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -435.343034566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2524 -5.8913 -0.0002 6.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3528 -47.3758 -43.7808 -4.3278 -0.0029 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -435.343046126 Eh
Zero-point correction 0.092543 Eh
Thermal correction to Energy 0.099945 Eh
Thermal correction to Enthalpy 0.100889 Eh
Thermal correction to Gibbs Free Energy 0.060617 Eh
Sum of electronic and zero-point Energies -435.250503 Eh
Sum of electronic and thermal Energies -435.243101 Eh
Sum of electronic and thermal Enthalpies -435.242157 Eh
Sum of electronic and thermal Free Energies -435.282429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6221 -5.7365 -0.0005 6.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0405 -48.5871 -43.7810 4.3603 -0.0008 -0.0009

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