GENERAL INFO

Title: 000052000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 5 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: -811.803190961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8213 -6.5790 0.0004 9.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0840 -81.8790 -109.1259 -3.6666 0.0028 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -811.803204131 Eh
Zero-point correction 0.220142 Eh
Thermal correction to Energy 0.234675 Eh
Thermal correction to Enthalpy 0.235619 Eh
Thermal correction to Gibbs Free Energy 0.177657 Eh
Sum of electronic and zero-point Energies -811.583062 Eh
Sum of electronic and thermal Energies -811.568530 Eh
Sum of electronic and thermal Enthalpies -811.567585 Eh
Sum of electronic and thermal Free Energies -811.625547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6631 6.7391 -0.0004 9.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3272 -83.0548 -109.1261 5.7578 -0.0031 -0.0007

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