GENERAL INFO

Title: 000070170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -797.618792090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4524 2.9006 -0.1189 3.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1542 -112.4217 -93.6699 9.1280 -0.9428 -0.2270

JOB |

Energies

Energy Value Units
SCF Done: -797.618794712 Eh
Zero-point correction 0.212600 Eh
Thermal correction to Energy 0.227555 Eh
Thermal correction to Enthalpy 0.228499 Eh
Thermal correction to Gibbs Free Energy 0.169695 Eh
Sum of electronic and zero-point Energies -797.406194 Eh
Sum of electronic and thermal Energies -797.391240 Eh
Sum of electronic and thermal Enthalpies -797.390296 Eh
Sum of electronic and thermal Free Energies -797.449099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4830 -2.8769 0.0005 3.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0232 -112.6575 -93.7101 -8.6654 -0.0490 0.0031

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