GENERAL INFO

Title: 000216274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O5
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: -872.656056518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9710 -1.4491 -1.0608 8.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7541 -127.1070 -98.5924 -3.1943 1.6435 -0.1305

JOB |

Energies

Energy Value Units
SCF Done: -872.656028392 Eh
Zero-point correction 0.215735 Eh
Thermal correction to Energy 0.232232 Eh
Thermal correction to Enthalpy 0.233176 Eh
Thermal correction to Gibbs Free Energy 0.170710 Eh
Sum of electronic and zero-point Energies -872.440293 Eh
Sum of electronic and thermal Energies -872.423796 Eh
Sum of electronic and thermal Enthalpies -872.422852 Eh
Sum of electronic and thermal Free Energies -872.485319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0556 0.4922 -1.2772 8.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0363 -127.4448 -98.6885 0.4012 -1.6906 -0.1457

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