GENERAL INFO

Title: 000170045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -571.268179503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3774 1.0057 2.0233 3.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9051 -53.7601 -77.9445 8.3952 -7.5350 2.2702

JOB |

Energies

Energy Value Units
SCF Done: -571.268176651 Eh
Zero-point correction 0.193953 Eh
Thermal correction to Energy 0.207106 Eh
Thermal correction to Enthalpy 0.208050 Eh
Thermal correction to Gibbs Free Energy 0.155268 Eh
Sum of electronic and zero-point Energies -571.074223 Eh
Sum of electronic and thermal Energies -571.061070 Eh
Sum of electronic and thermal Enthalpies -571.060126 Eh
Sum of electronic and thermal Free Energies -571.112909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3616 -1.2133 -1.9257 3.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4616 -54.2066 -78.3169 -8.7606 7.8392 1.0920

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