GENERAL INFO

Title: 000052273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -606.845720392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7881 0.3749 0.0000 0.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3123 -67.2102 -74.7322 10.1926 -0.0009 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -606.845756719 Eh
Zero-point correction 0.152672 Eh
Thermal correction to Energy 0.164004 Eh
Thermal correction to Enthalpy 0.164949 Eh
Thermal correction to Gibbs Free Energy 0.115333 Eh
Sum of electronic and zero-point Energies -606.693085 Eh
Sum of electronic and thermal Energies -606.681752 Eh
Sum of electronic and thermal Enthalpies -606.680808 Eh
Sum of electronic and thermal Free Energies -606.730424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7675 0.4155 0.0000 0.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9779 -68.3485 -74.7330 12.1520 -0.0009 0.0009

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