GENERAL INFO

Title: 000006978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3200
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: -530.772274354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1860 4.1312 0.2493 5.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7664 -56.3429 -66.6682 9.1129 0.4230 0.1108

JOB |

Energies

Energy Value Units
SCF Done: -530.772293280 Eh
Zero-point correction 0.144172 Eh
Thermal correction to Energy 0.154051 Eh
Thermal correction to Enthalpy 0.154995 Eh
Thermal correction to Gibbs Free Energy 0.108833 Eh
Sum of electronic and zero-point Energies -530.628121 Eh
Sum of electronic and thermal Energies -530.618242 Eh
Sum of electronic and thermal Enthalpies -530.617298 Eh
Sum of electronic and thermal Free Energies -530.663460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8715 4.4343 0.0033 5.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1720 -57.6007 -66.6585 -9.6138 -0.0061 0.0114

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