GENERAL INFO

Title: 000065560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 1
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: -455.700822063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1913 0.9910 -0.1097 1.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0834 -63.8812 -61.0121 -16.1125 0.0084 0.0384

JOB |

Energies

Energy Value Units
SCF Done: -455.700823807 Eh
Zero-point correction 0.140255 Eh
Thermal correction to Energy 0.148835 Eh
Thermal correction to Enthalpy 0.149779 Eh
Thermal correction to Gibbs Free Energy 0.106004 Eh
Sum of electronic and zero-point Energies -455.560569 Eh
Sum of electronic and thermal Energies -455.551989 Eh
Sum of electronic and thermal Enthalpies -455.551045 Eh
Sum of electronic and thermal Free Energies -455.594820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1319 1.0006 0.1104 1.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2262 -65.6903 -61.0112 14.9204 -0.0114 -0.0570

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