GENERAL INFO

Title: 000179210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 N 3 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: -391.704854856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1242 4.8741 0.0071 4.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7038 -45.4543 -42.1510 0.8222 4.0623 -0.1545

JOB |

Energies

Energy Value Units
SCF Done: -391.704851814 Eh
Zero-point correction 0.053201 Eh
Thermal correction to Energy 0.058572 Eh
Thermal correction to Enthalpy 0.059516 Eh
Thermal correction to Gibbs Free Energy 0.024035 Eh
Sum of electronic and zero-point Energies -391.651651 Eh
Sum of electronic and thermal Energies -391.646280 Eh
Sum of electronic and thermal Enthalpies -391.645336 Eh
Sum of electronic and thermal Free Energies -391.680817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 5.3323 -0.0023 5.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1011 -46.3937 -41.7846 -0.0013 2.7187 0.0043

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