GENERAL INFO

Title: 000007441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 2
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: -530.769470000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9702 0.8972 -0.0003 9.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1212 -57.8120 -66.6582 -0.4204 -0.0038 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -530.769465368 Eh
Zero-point correction 0.144306 Eh
Thermal correction to Energy 0.154307 Eh
Thermal correction to Enthalpy 0.155251 Eh
Thermal correction to Gibbs Free Energy 0.109090 Eh
Sum of electronic and zero-point Energies -530.625159 Eh
Sum of electronic and thermal Energies -530.615159 Eh
Sum of electronic and thermal Enthalpies -530.614215 Eh
Sum of electronic and thermal Free Energies -530.660376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9454 -1.1191 0.0003 9.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8351 -57.7359 -66.6585 0.4346 0.0037 0.0012

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