GENERAL INFO

Title: 000094782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 2
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: -608.008966670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9436 -4.4582 -2.5774 5.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7556 -83.8908 -73.4015 -2.4608 -9.1844 1.6546

JOB |

Energies

Energy Value Units
SCF Done: -608.008964933 Eh
Zero-point correction 0.175069 Eh
Thermal correction to Energy 0.187565 Eh
Thermal correction to Enthalpy 0.188509 Eh
Thermal correction to Gibbs Free Energy 0.136239 Eh
Sum of electronic and zero-point Energies -607.833896 Eh
Sum of electronic and thermal Energies -607.821400 Eh
Sum of electronic and thermal Enthalpies -607.820456 Eh
Sum of electronic and thermal Free Energies -607.872726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1208 -5.0667 -0.3608 5.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6984 -80.9031 -76.8646 -4.7615 -7.1586 5.3904

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