GENERAL INFO

Title: 000027488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 N 1 O 2
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: -358.946969905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0193 -1.3047 0.0004 2.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7457 -30.7649 -39.9001 8.6464 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -358.946964966 Eh
Zero-point correction 0.063490 Eh
Thermal correction to Energy 0.070197 Eh
Thermal correction to Enthalpy 0.071141 Eh
Thermal correction to Gibbs Free Energy 0.032432 Eh
Sum of electronic and zero-point Energies -358.883475 Eh
Sum of electronic and thermal Energies -358.876768 Eh
Sum of electronic and thermal Enthalpies -358.875824 Eh
Sum of electronic and thermal Free Energies -358.914533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9439 1.4147 0.0004 2.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1226 -31.7344 -39.8998 9.8636 0.0001 -0.0006

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