GENERAL INFO

Title: 000084786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -683.335715648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1032 1.6814 -0.0095 2.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6487 -57.3925 -85.0380 8.1223 -0.0450 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -683.335715832 Eh
Zero-point correction 0.182282 Eh
Thermal correction to Energy 0.195177 Eh
Thermal correction to Enthalpy 0.196121 Eh
Thermal correction to Gibbs Free Energy 0.142512 Eh
Sum of electronic and zero-point Energies -683.153434 Eh
Sum of electronic and thermal Energies -683.140539 Eh
Sum of electronic and thermal Enthalpies -683.139595 Eh
Sum of electronic and thermal Free Energies -683.193204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1380 -1.6581 0.0103 2.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3949 -57.8288 -85.0379 -8.7079 0.0465 -0.0018

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