GENERAL INFO

Title: 000020684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 O 1
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: -620.328570448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6206 -4.9612 -0.0901 9.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3640 -64.5658 -77.0768 4.2085 -8.6579 0.5113

JOB |

Energies

Energy Value Units
SCF Done: -620.328577433 Eh
Zero-point correction 0.168813 Eh
Thermal correction to Energy 0.180077 Eh
Thermal correction to Enthalpy 0.181021 Eh
Thermal correction to Gibbs Free Energy 0.130330 Eh
Sum of electronic and zero-point Energies -620.159764 Eh
Sum of electronic and thermal Energies -620.148501 Eh
Sum of electronic and thermal Enthalpies -620.147556 Eh
Sum of electronic and thermal Free Energies -620.198248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6027 -4.9547 0.5861 9.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9332 -65.4707 -76.8126 -6.6065 -7.5026 -1.0300

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