GENERAL INFO

Title: 000251803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O
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: -566.232242533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -1.4111 0.0018 1.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9301 -74.2486 -70.4707 0.0052 -21.6615 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -566.232241728 Eh
Zero-point correction 0.171119 Eh
Thermal correction to Energy 0.184311 Eh
Thermal correction to Enthalpy 0.185255 Eh
Thermal correction to Gibbs Free Energy 0.128904 Eh
Sum of electronic and zero-point Energies -566.061123 Eh
Sum of electronic and thermal Energies -566.047930 Eh
Sum of electronic and thermal Enthalpies -566.046986 Eh
Sum of electronic and thermal Free Energies -566.103337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 1.4111 -0.0021 1.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8354 -74.4671 -70.5654 0.0650 21.7080 0.0014

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