GENERAL INFO

Title: 000182230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O4
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: -683.564772651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2011 0.0045 -7.6050 7.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8554 -75.9160 -76.3240 -11.1446 -5.5680 1.5939

JOB |

Energies

Energy Value Units
SCF Done: -683.564797234 Eh
Zero-point correction 0.196385 Eh
Thermal correction to Energy 0.211246 Eh
Thermal correction to Enthalpy 0.212190 Eh
Thermal correction to Gibbs Free Energy 0.151076 Eh
Sum of electronic and zero-point Energies -683.368412 Eh
Sum of electronic and thermal Energies -683.353551 Eh
Sum of electronic and thermal Enthalpies -683.352607 Eh
Sum of electronic and thermal Free Energies -683.413721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 -1.2334 7.4419 7.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3561 -74.9410 -77.5910 11.6417 -3.2672 -2.3016

Report data Creative Commons License
This HTML file Creative Commons License