GENERAL INFO

Title: 000081820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -607.221160022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3200 -0.0005 0.9578 1.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7578 -76.5733 -70.9699 -0.0069 -5.6041 0.0185

JOB |

Energies

Energy Value Units
SCF Done: -607.221159548 Eh
Zero-point correction 0.170873 Eh
Thermal correction to Energy 0.183142 Eh
Thermal correction to Enthalpy 0.184086 Eh
Thermal correction to Gibbs Free Energy 0.131960 Eh
Sum of electronic and zero-point Energies -607.050287 Eh
Sum of electronic and thermal Energies -607.038017 Eh
Sum of electronic and thermal Enthalpies -607.037073 Eh
Sum of electronic and thermal Free Energies -607.089200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5283 0.8618 1.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5736 -76.9955 -68.4414 -0.0002 0.0013 4.0921

Report data Creative Commons License
This HTML file Creative Commons License