GENERAL INFO

Title: 000165527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 5
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: -758.690753205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0170 -3.7973 0.3517 3.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6410 -75.0875 -83.7951 11.3478 2.0676 -4.2275

JOB |

Energies

Energy Value Units
SCF Done: -758.690759222 Eh
Zero-point correction 0.200399 Eh
Thermal correction to Energy 0.216213 Eh
Thermal correction to Enthalpy 0.217157 Eh
Thermal correction to Gibbs Free Energy 0.153291 Eh
Sum of electronic and zero-point Energies -758.490360 Eh
Sum of electronic and thermal Energies -758.474546 Eh
Sum of electronic and thermal Enthalpies -758.473602 Eh
Sum of electronic and thermal Free Energies -758.537468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1872 3.7405 -0.4215 3.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6920 -76.1635 -83.5794 -12.7173 -1.1663 -3.7787

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