GENERAL INFO

Title: 000210136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 O 3
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: -775.346351864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5804 -2.5636 0.2136 4.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7085 -85.7538 -94.4831 5.5553 0.2919 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -775.346351418 Eh
Zero-point correction 0.179545 Eh
Thermal correction to Energy 0.193318 Eh
Thermal correction to Enthalpy 0.194262 Eh
Thermal correction to Gibbs Free Energy 0.139285 Eh
Sum of electronic and zero-point Energies -775.166806 Eh
Sum of electronic and thermal Energies -775.153033 Eh
Sum of electronic and thermal Enthalpies -775.152089 Eh
Sum of electronic and thermal Free Energies -775.207066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0143 1.8227 0.0154 4.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5375 -88.2072 -94.4321 5.6576 -0.0433 0.0263

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