GENERAL INFO

Title: 000079593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51275
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: -797.519398874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -0.0043 0.0086 0.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5299 -76.6610 -98.3616 -0.0211 0.0499 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -797.519398909 Eh
Zero-point correction 0.209898 Eh
Thermal correction to Energy 0.226646 Eh
Thermal correction to Enthalpy 0.227590 Eh
Thermal correction to Gibbs Free Energy 0.165140 Eh
Sum of electronic and zero-point Energies -797.309501 Eh
Sum of electronic and thermal Energies -797.292753 Eh
Sum of electronic and thermal Enthalpies -797.291809 Eh
Sum of electronic and thermal Free Energies -797.354259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 0.0043 -0.0086 0.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5300 -76.6609 -98.3615 0.0138 0.0093 0.0165

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