GENERAL INFO

Title: 000038947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 6 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: -939.992821791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6852 -1.2080 1.6563 9.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5173 -116.9050 -109.1863 11.4139 -8.7228 3.4826

JOB |

Energies

Energy Value Units
SCF Done: -939.992818649 Eh
Zero-point correction 0.206582 Eh
Thermal correction to Energy 0.223128 Eh
Thermal correction to Enthalpy 0.224072 Eh
Thermal correction to Gibbs Free Energy 0.159416 Eh
Sum of electronic and zero-point Energies -939.786237 Eh
Sum of electronic and thermal Energies -939.769691 Eh
Sum of electronic and thermal Enthalpies -939.768746 Eh
Sum of electronic and thermal Free Energies -939.833403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7025 -1.8073 0.7740 9.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9624 -117.8728 -108.3239 14.4075 -2.1813 0.4096

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