GENERAL INFO

Title: 000011865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6868
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: -434.008971192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8168 -1.0479 0.0004 5.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3492 -45.0316 -45.5465 -0.5687 0.0015 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -434.008966803 Eh
Zero-point correction 0.069556 Eh
Thermal correction to Energy 0.075857 Eh
Thermal correction to Enthalpy 0.076802 Eh
Thermal correction to Gibbs Free Energy 0.038563 Eh
Sum of electronic and zero-point Energies -433.939411 Eh
Sum of electronic and thermal Energies -433.933109 Eh
Sum of electronic and thermal Enthalpies -433.932165 Eh
Sum of electronic and thermal Free Energies -433.970404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7861 1.2062 -0.0004 5.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8708 -45.0383 -45.5464 0.4707 -0.0015 0.0003

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