GENERAL INFO

Title: 000149994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -720.287223550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3652 0.3914 -0.5751 5.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6738 -71.6880 -80.4189 23.1022 1.7399 0.6991

JOB |

Energies

Energy Value Units
SCF Done: -720.287208988 Eh
Zero-point correction 0.180257 Eh
Thermal correction to Energy 0.193595 Eh
Thermal correction to Enthalpy 0.194539 Eh
Thermal correction to Gibbs Free Energy 0.139509 Eh
Sum of electronic and zero-point Energies -720.106952 Eh
Sum of electronic and thermal Energies -720.093614 Eh
Sum of electronic and thermal Enthalpies -720.092670 Eh
Sum of electronic and thermal Free Energies -720.147700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3872 -0.3319 -0.3686 5.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1652 -72.1871 -80.3272 23.4528 -0.9183 -1.5697

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