GENERAL INFO

Title: 000002065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 3
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: -720.132768165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0730 -1.8992 2.1799 4.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5842 -93.1991 -92.1260 12.4131 -14.7238 2.5711

JOB |

Energies

Energy Value Units
SCF Done: -720.132796774 Eh
Zero-point correction 0.164160 Eh
Thermal correction to Energy 0.177970 Eh
Thermal correction to Enthalpy 0.178914 Eh
Thermal correction to Gibbs Free Energy 0.123175 Eh
Sum of electronic and zero-point Energies -719.968637 Eh
Sum of electronic and thermal Energies -719.954827 Eh
Sum of electronic and thermal Enthalpies -719.953882 Eh
Sum of electronic and thermal Free Energies -720.009622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1595 -2.7644 0.0047 4.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5088 -96.0604 -90.1593 18.1489 0.0028 -0.0385

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