GENERAL INFO

Title: 000038443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 4
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: -758.291223546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7945 -1.0043 0.3119 2.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2580 -79.5908 -87.7662 22.6592 -2.2836 -0.2454

JOB |

Energies

Energy Value Units
SCF Done: -758.291222947 Eh
Zero-point correction 0.186128 Eh
Thermal correction to Energy 0.199651 Eh
Thermal correction to Enthalpy 0.200595 Eh
Thermal correction to Gibbs Free Energy 0.144376 Eh
Sum of electronic and zero-point Energies -758.105094 Eh
Sum of electronic and thermal Energies -758.091572 Eh
Sum of electronic and thermal Enthalpies -758.090628 Eh
Sum of electronic and thermal Free Energies -758.146847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7808 -1.0170 -0.3475 2.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9288 -79.4518 -87.6530 -22.3384 -0.7194 0.8389

Report data Creative Commons License
This HTML file Creative Commons License