GENERAL INFO

Title: 000076079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -455.717561734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5322 3.6376 -0.0206 5.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6129 -51.0080 -64.1502 -12.0197 0.0528 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -455.717555058 Eh
Zero-point correction 0.141512 Eh
Thermal correction to Energy 0.149847 Eh
Thermal correction to Enthalpy 0.150791 Eh
Thermal correction to Gibbs Free Energy 0.108768 Eh
Sum of electronic and zero-point Energies -455.576043 Eh
Sum of electronic and thermal Energies -455.567708 Eh
Sum of electronic and thermal Enthalpies -455.566764 Eh
Sum of electronic and thermal Free Energies -455.608787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4689 3.7151 0.0218 5.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1852 -51.6865 -64.1501 12.0391 0.0562 -0.0218

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