GENERAL INFO

Title: 000150291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 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: -643.998156947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6298 1.4042 0.0057 2.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3196 -84.3565 -75.9162 4.6783 0.0000 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -643.998157502 Eh
Zero-point correction 0.152306 Eh
Thermal correction to Energy 0.163718 Eh
Thermal correction to Enthalpy 0.164663 Eh
Thermal correction to Gibbs Free Energy 0.113353 Eh
Sum of electronic and zero-point Energies -643.845852 Eh
Sum of electronic and thermal Energies -643.834439 Eh
Sum of electronic and thermal Enthalpies -643.833495 Eh
Sum of electronic and thermal Free Energies -643.884805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6337 -1.3996 0.0041 2.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8600 -84.2818 -75.9162 4.8050 0.0083 0.0039

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