GENERAL INFO

Title: 000152126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98979
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: -775.452826887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5601 1.9521 0.1998 2.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5937 -97.0019 -92.2668 -2.8567 0.7171 -5.1349

JOB |

Energies

Energy Value Units
SCF Done: -775.452829068 Eh
Zero-point correction 0.181789 Eh
Thermal correction to Energy 0.195808 Eh
Thermal correction to Enthalpy 0.196752 Eh
Thermal correction to Gibbs Free Energy 0.139831 Eh
Sum of electronic and zero-point Energies -775.271040 Eh
Sum of electronic and thermal Energies -775.257021 Eh
Sum of electronic and thermal Enthalpies -775.256077 Eh
Sum of electronic and thermal Free Energies -775.312998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5257 -1.9583 0.2299 2.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4051 -96.9843 -92.4262 -2.5231 -0.7839 5.1919

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