GENERAL INFO

Title: 000230049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N6O
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: -637.556768081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2096 0.7300 0.2662 5.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0957 -60.3143 -78.3355 -2.7962 -0.1782 0.1717

JOB |

Energies

Energy Value Units
SCF Done: -637.556775144 Eh
Zero-point correction 0.177677 Eh
Thermal correction to Energy 0.190324 Eh
Thermal correction to Enthalpy 0.191268 Eh
Thermal correction to Gibbs Free Energy 0.139284 Eh
Sum of electronic and zero-point Energies -637.379098 Eh
Sum of electronic and thermal Energies -637.366451 Eh
Sum of electronic and thermal Enthalpies -637.365507 Eh
Sum of electronic and thermal Free Energies -637.417491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2465 0.4669 0.0082 5.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6545 -60.0858 -78.3298 -1.7643 0.0303 0.0070

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