GENERAL INFO

Title: 000070510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47015
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: -530.859590392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2135 -2.1835 0.0278 3.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2987 -54.9941 -66.3070 -14.4112 -0.7882 -0.5526

JOB |

Energies

Energy Value Units
SCF Done: -530.859597358 Eh
Zero-point correction 0.145547 Eh
Thermal correction to Energy 0.155811 Eh
Thermal correction to Enthalpy 0.156755 Eh
Thermal correction to Gibbs Free Energy 0.107902 Eh
Sum of electronic and zero-point Energies -530.714051 Eh
Sum of electronic and thermal Energies -530.703786 Eh
Sum of electronic and thermal Enthalpies -530.702842 Eh
Sum of electronic and thermal Free Energies -530.751696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2910 -2.0642 0.0542 3.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7716 -56.1523 -66.2555 15.0813 -0.1534 0.1055

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