GENERAL INFO

Title: 000264590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O3
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: -662.486120139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0026 -1.2083 0.1210 5.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4266 -91.3859 -74.7476 0.4574 -0.1720 -0.4297

JOB |

Energies

Energy Value Units
SCF Done: -662.486090995 Eh
Zero-point correction 0.187872 Eh
Thermal correction to Energy 0.200705 Eh
Thermal correction to Enthalpy 0.201649 Eh
Thermal correction to Gibbs Free Energy 0.148645 Eh
Sum of electronic and zero-point Energies -662.298219 Eh
Sum of electronic and thermal Energies -662.285386 Eh
Sum of electronic and thermal Enthalpies -662.284442 Eh
Sum of electronic and thermal Free Energies -662.337446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8899 -1.6096 0.0087 5.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0947 -91.2885 -74.8378 1.5264 -0.2381 1.2030

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