GENERAL INFO

Title: 000076789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 2
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: -548.051848295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3268 1.8685 -0.0013 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5995 -66.9747 -66.4169 6.6328 0.4289 0.1517

JOB |

Energies

Energy Value Units
SCF Done: -548.051843701 Eh
Zero-point correction 0.154493 Eh
Thermal correction to Energy 0.165628 Eh
Thermal correction to Enthalpy 0.166572 Eh
Thermal correction to Gibbs Free Energy 0.117878 Eh
Sum of electronic and zero-point Energies -547.897351 Eh
Sum of electronic and thermal Energies -547.886216 Eh
Sum of electronic and thermal Enthalpies -547.885271 Eh
Sum of electronic and thermal Free Energies -547.933966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3992 -1.8544 -0.0038 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2100 -66.4364 -66.4247 7.7508 0.0090 0.0083

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