GENERAL INFO

Title: 000034854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -721.306517744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1597 -1.1985 -1.9820 3.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2341 -95.4096 -87.6281 -10.2489 -3.6594 -3.4813

JOB |

Energies

Energy Value Units
SCF Done: -721.306513062 Eh
Zero-point correction 0.188387 Eh
Thermal correction to Energy 0.201626 Eh
Thermal correction to Enthalpy 0.202570 Eh
Thermal correction to Gibbs Free Energy 0.146005 Eh
Sum of electronic and zero-point Energies -721.118126 Eh
Sum of electronic and thermal Energies -721.104887 Eh
Sum of electronic and thermal Enthalpies -721.103943 Eh
Sum of electronic and thermal Free Energies -721.160508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1534 1.0999 2.0457 3.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9425 -94.3820 -88.4058 10.7163 3.9302 -3.9262

Report data Creative Commons License
This HTML file Creative Commons License