GENERAL INFO

Title: 000027520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 1
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: -456.891324860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8592 0.1935 0.0039 0.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5112 -46.1544 -66.1077 3.1860 -0.0010 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -456.891331734 Eh
Zero-point correction 0.161620 Eh
Thermal correction to Energy 0.172574 Eh
Thermal correction to Enthalpy 0.173518 Eh
Thermal correction to Gibbs Free Energy 0.126515 Eh
Sum of electronic and zero-point Energies -456.729712 Eh
Sum of electronic and thermal Energies -456.718758 Eh
Sum of electronic and thermal Enthalpies -456.717814 Eh
Sum of electronic and thermal Free Energies -456.764817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8547 0.2121 -0.0039 0.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3354 -46.2956 -66.1077 -3.1706 -0.0012 0.0106

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