GENERAL INFO

Title: 000121205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 4 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: -567.463463160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7821 -0.3831 -0.0428 0.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1450 -62.6679 -72.1344 -9.8954 1.1312 -0.5038

JOB |

Energies

Energy Value Units
SCF Done: -567.463461805 Eh
Zero-point correction 0.194900 Eh
Thermal correction to Energy 0.207431 Eh
Thermal correction to Enthalpy 0.208375 Eh
Thermal correction to Gibbs Free Energy 0.155172 Eh
Sum of electronic and zero-point Energies -567.268562 Eh
Sum of electronic and thermal Energies -567.256031 Eh
Sum of electronic and thermal Enthalpies -567.255086 Eh
Sum of electronic and thermal Free Energies -567.308290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7853 -0.3765 0.0429 0.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2646 -62.5481 -72.1140 9.9086 1.2491 0.6528

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