GENERAL INFO

Title: 000142184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -759.623837596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4655 -4.6007 0.0002 5.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9687 -86.8065 -86.4559 -6.3400 -0.0025 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -759.623837854 Eh
Zero-point correction 0.207511 Eh
Thermal correction to Energy 0.223276 Eh
Thermal correction to Enthalpy 0.224220 Eh
Thermal correction to Gibbs Free Energy 0.161638 Eh
Sum of electronic and zero-point Energies -759.416326 Eh
Sum of electronic and thermal Energies -759.400562 Eh
Sum of electronic and thermal Enthalpies -759.399618 Eh
Sum of electronic and thermal Free Energies -759.462199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4713 4.5976 -0.0002 5.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0018 -87.9263 -86.4559 6.6712 0.0022 0.0009

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