GENERAL INFO

Title: 000078535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -434.065330623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.2751 -1.6263 2.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2221 -35.9000 -43.4017 -0.0037 0.0015 -4.8342

JOB |

Energies

Energy Value Units
SCF Done: -434.065333675 Eh
Zero-point correction 0.068251 Eh
Thermal correction to Energy 0.075286 Eh
Thermal correction to Enthalpy 0.076230 Eh
Thermal correction to Gibbs Free Energy 0.037028 Eh
Sum of electronic and zero-point Energies -433.997083 Eh
Sum of electronic and thermal Energies -433.990047 Eh
Sum of electronic and thermal Enthalpies -433.989103 Eh
Sum of electronic and thermal Free Energies -434.028306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.2164 1.7054 2.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2220 -35.3674 -43.9140 0.0000 0.0000 4.5980

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