GENERAL INFO

Title: 000230479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N6O2
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: -748.240895716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4776 8.6021 1.6382 8.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1183 -82.6007 -84.5090 -8.0157 -9.1817 0.9947

JOB |

Energies

Energy Value Units
SCF Done: -748.240916979 Eh
Zero-point correction 0.141345 Eh
Thermal correction to Energy 0.153598 Eh
Thermal correction to Enthalpy 0.154543 Eh
Thermal correction to Gibbs Free Energy 0.101652 Eh
Sum of electronic and zero-point Energies -748.099572 Eh
Sum of electronic and thermal Energies -748.087319 Eh
Sum of electronic and thermal Enthalpies -748.086374 Eh
Sum of electronic and thermal Free Energies -748.139265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7591 8.5780 1.6583 8.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5884 -83.6615 -84.4667 -9.2077 -9.1319 0.5546

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