GENERAL INFO

Title: 000289374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O4
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: -758.348103385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3862 2.9612 0.8822 8.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3634 -89.7309 -79.9392 -3.5069 0.0250 -6.4421

JOB |

Energies

Energy Value Units
SCF Done: -758.348085026 Eh
Zero-point correction 0.185436 Eh
Thermal correction to Energy 0.199966 Eh
Thermal correction to Enthalpy 0.200910 Eh
Thermal correction to Gibbs Free Energy 0.140686 Eh
Sum of electronic and zero-point Energies -758.162649 Eh
Sum of electronic and thermal Energies -758.148119 Eh
Sum of electronic and thermal Enthalpies -758.147175 Eh
Sum of electronic and thermal Free Energies -758.207399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6176 1.0998 -2.2059 8.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0645 -78.0895 -91.0075 1.8828 -2.7819 4.5444

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