GENERAL INFO

Title: 000269786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O2
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: -530.835997383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5121 7.9513 0.2308 9.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6504 -66.2632 -62.8888 9.7025 0.5380 -0.3341

JOB |

Energies

Energy Value Units
SCF Done: -530.835973823 Eh
Zero-point correction 0.145201 Eh
Thermal correction to Energy 0.154097 Eh
Thermal correction to Enthalpy 0.155042 Eh
Thermal correction to Gibbs Free Energy 0.110673 Eh
Sum of electronic and zero-point Energies -530.690773 Eh
Sum of electronic and thermal Energies -530.681876 Eh
Sum of electronic and thermal Enthalpies -530.680932 Eh
Sum of electronic and thermal Free Energies -530.725301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9727 8.3029 -0.0018 9.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6539 -68.7264 -62.8730 -10.1748 0.0089 0.0012

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