GENERAL INFO

Title: 000086082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1 O 4
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: -510.481756955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0106 4.1143 -3.3650 7.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2494 -54.4627 -47.3163 -7.0970 -3.8529 -0.1332

JOB |

Energies

Energy Value Units
SCF Done: -510.481751978 Eh
Zero-point correction 0.096715 Eh
Thermal correction to Energy 0.105211 Eh
Thermal correction to Enthalpy 0.106156 Eh
Thermal correction to Gibbs Free Energy 0.062986 Eh
Sum of electronic and zero-point Energies -510.385037 Eh
Sum of electronic and thermal Energies -510.376541 Eh
Sum of electronic and thermal Enthalpies -510.375596 Eh
Sum of electronic and thermal Free Energies -510.418766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1130 -4.0959 3.2304 7.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5148 -55.4824 -47.2973 6.2381 4.3029 -0.3646

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