GENERAL INFO

Title: 000075722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -528.723291993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8948 0.0778 -0.0234 0.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3645 -67.5548 -55.1475 0.6245 0.0123 0.0453

JOB |

Energies

Energy Value Units
SCF Done: -528.723291117 Eh
Zero-point correction 0.115729 Eh
Thermal correction to Energy 0.124899 Eh
Thermal correction to Enthalpy 0.125843 Eh
Thermal correction to Gibbs Free Energy 0.080470 Eh
Sum of electronic and zero-point Energies -528.607562 Eh
Sum of electronic and thermal Energies -528.598392 Eh
Sum of electronic and thermal Enthalpies -528.597448 Eh
Sum of electronic and thermal Free Energies -528.642821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8958 -0.0663 0.0233 0.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4231 -67.5712 -55.1476 -0.5875 -0.0117 0.0510

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