GENERAL INFO

Title: 000029147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22572
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: -530.741908656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8130 0.0001 -0.0929 4.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4947 -58.1978 -62.7444 -0.0007 1.8088 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -530.741909464 Eh
Zero-point correction 0.144230 Eh
Thermal correction to Energy 0.154358 Eh
Thermal correction to Enthalpy 0.155302 Eh
Thermal correction to Gibbs Free Energy 0.107218 Eh
Sum of electronic and zero-point Energies -530.597680 Eh
Sum of electronic and thermal Energies -530.587552 Eh
Sum of electronic and thermal Enthalpies -530.586607 Eh
Sum of electronic and thermal Free Energies -530.634692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8137 0.0000 0.0385 4.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7041 -58.1978 -62.7900 0.0007 -1.9714 0.0000

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