GENERAL INFO

Title: 000033135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -456.853835164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2473 1.1070 -0.3192 1.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8992 -53.9260 -60.4206 1.7048 0.1505 0.8117

JOB |

Energies

Energy Value Units
SCF Done: -456.853832580 Eh
Zero-point correction 0.161570 Eh
Thermal correction to Energy 0.171551 Eh
Thermal correction to Enthalpy 0.172495 Eh
Thermal correction to Gibbs Free Energy 0.125849 Eh
Sum of electronic and zero-point Energies -456.692262 Eh
Sum of electronic and thermal Energies -456.682282 Eh
Sum of electronic and thermal Enthalpies -456.681337 Eh
Sum of electronic and thermal Free Energies -456.727984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5158 1.5970 0.2598 1.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3368 -56.6625 -60.3587 -2.4506 0.6977 -0.8358

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