GENERAL INFO

Title: 000151344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -547.766399080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6811 -0.4717 0.0000 3.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7543 -74.1100 -70.3109 9.3420 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -547.766411222 Eh
Zero-point correction 0.139353 Eh
Thermal correction to Energy 0.148899 Eh
Thermal correction to Enthalpy 0.149843 Eh
Thermal correction to Gibbs Free Energy 0.104320 Eh
Sum of electronic and zero-point Energies -547.627059 Eh
Sum of electronic and thermal Energies -547.617513 Eh
Sum of electronic and thermal Enthalpies -547.616568 Eh
Sum of electronic and thermal Free Energies -547.662091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6428 -0.7096 0.0000 3.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0061 -75.2670 -70.3108 -7.9171 0.0003 0.0000

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