GENERAL INFO

Title: 000232553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2
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: -609.303988300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1398 -0.0051 -0.6550 3.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1082 -74.0504 -87.6540 -0.0053 7.2355 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -609.304012138 Eh
Zero-point correction 0.200790 Eh
Thermal correction to Energy 0.212935 Eh
Thermal correction to Enthalpy 0.213879 Eh
Thermal correction to Gibbs Free Energy 0.162231 Eh
Sum of electronic and zero-point Energies -609.103223 Eh
Sum of electronic and thermal Energies -609.091077 Eh
Sum of electronic and thermal Enthalpies -609.090133 Eh
Sum of electronic and thermal Free Energies -609.141781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0919 0.0020 -0.8520 3.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2042 -74.0506 -86.8099 0.0028 7.6229 -0.0050

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