GENERAL INFO

Title: 000178245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 2 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -454.163633735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8195 -1.4374 0.0001 3.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3557 -58.1953 -55.6765 -3.7441 -0.0118 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -454.163632084 Eh
Zero-point correction 0.118663 Eh
Thermal correction to Energy 0.127564 Eh
Thermal correction to Enthalpy 0.128508 Eh
Thermal correction to Gibbs Free Energy 0.085305 Eh
Sum of electronic and zero-point Energies -454.044970 Eh
Sum of electronic and thermal Energies -454.036068 Eh
Sum of electronic and thermal Enthalpies -454.035124 Eh
Sum of electronic and thermal Free Energies -454.078328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6113 -2.2474 0.0013 3.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2679 -60.6696 -55.6762 -8.8764 -0.0007 0.0012

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