GENERAL INFO

Title: 000264770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5O
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: -811.815684466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4890 4.3664 1.0260 16.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7776 -95.8389 -104.2111 6.7053 -0.0644 -4.0143

JOB |

Energies

Energy Value Units
SCF Done: -811.815672895 Eh
Zero-point correction 0.218473 Eh
Thermal correction to Energy 0.233667 Eh
Thermal correction to Enthalpy 0.234611 Eh
Thermal correction to Gibbs Free Energy 0.175411 Eh
Sum of electronic and zero-point Energies -811.597200 Eh
Sum of electronic and thermal Energies -811.582006 Eh
Sum of electronic and thermal Enthalpies -811.581062 Eh
Sum of electronic and thermal Free Energies -811.640261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5031 4.3600 0.8208 16.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0014 -96.5263 -103.5008 7.0675 -0.5033 -4.6225

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