GENERAL INFO

Title: 000185937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -695.224211927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3298 1.1004 0.0016 4.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7643 -95.9377 -86.6083 -16.6442 -0.0031 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -695.224160286 Eh
Zero-point correction 0.156639 Eh
Thermal correction to Energy 0.167897 Eh
Thermal correction to Enthalpy 0.168842 Eh
Thermal correction to Gibbs Free Energy 0.119308 Eh
Sum of electronic and zero-point Energies -695.067522 Eh
Sum of electronic and thermal Energies -695.056263 Eh
Sum of electronic and thermal Enthalpies -695.055319 Eh
Sum of electronic and thermal Free Energies -695.104853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2379 1.4142 -0.0016 4.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0274 -98.4563 -86.6070 15.6788 -0.0034 -0.0046

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