GENERAL INFO

Title: 000285659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O2
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: -755.554597571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9050 2.3701 -0.0004 3.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9044 -92.8495 -86.5389 11.2241 -0.0030 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -755.554597528 Eh
Zero-point correction 0.194899 Eh
Thermal correction to Energy 0.207760 Eh
Thermal correction to Enthalpy 0.208704 Eh
Thermal correction to Gibbs Free Energy 0.153399 Eh
Sum of electronic and zero-point Energies -755.359699 Eh
Sum of electronic and thermal Energies -755.346838 Eh
Sum of electronic and thermal Enthalpies -755.345894 Eh
Sum of electronic and thermal Free Energies -755.401199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9059 -2.3693 -0.0008 3.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6571 -92.9755 -86.5389 -11.1238 -0.0026 -0.0106

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